(S)-1-ethoxy-1-oxopropan-2-yl 2-acetyl-1-methylhydrazinecarboxylate

ID: ALA3273000

PubChem CID: 90677915

Max Phase: Preclinical

Molecular Formula: C9H16N2O5

Molecular Weight: 232.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)[C@H](C)OC(=O)N(C)NC(C)=O

Standard InChI:  InChI=1S/C9H16N2O5/c1-5-15-8(13)6(2)16-9(14)11(4)10-7(3)12/h6H,5H2,1-4H3,(H,10,12)/t6-/m0/s1

Standard InChI Key:  SJOFIKCUFSRIHA-LURJTMIESA-N

Molfile:  

     RDKit          2D

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.5963   -3.8764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4684   -3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8972   -3.4662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1959   -3.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1959   -4.6841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996   -2.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996   -3.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7000   -3.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0009   -3.8764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3995   -3.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5952   -4.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6976   -2.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4006   -4.6816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1020   -3.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8076   -3.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5174   -3.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  1  0
  9  8  1  0
  3  1  1  0
  7  6  2  0
  1  7  1  0
  4  5  2  0
  4  3  1  0
  2  4  1  0
  8 10  1  0
  1 11  1  0
  8 12  1  1
 10 13  2  0
 10 14  1  0
 14 15  1  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3273000

   ethyl (2S)-2-[acetamido(methyl)carbamoyl]oxypropanoate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 232.24

Molecular Weight (Monoisotopic): 232.1059

AlogP: 0.06

#Rotatable Bonds: 3

Polar Surface Area: 84.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.42

CX Basic pKa: ┄

CX LogP: -0.23

CX LogD: -0.23

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.55

Np Likeness Score: -0.52

References

1. Dorn CP, Zimmerman M, Yang SS, Yurewicz EC, Ashe BM, Frankshun R, Jones H..  (1977)  Proteinase inhibitors. I. Inhibitors of elastase.,  20  (11): [PMID:915907] [10.1021/jm00221a020]

Source

Source(1):

• Scientific Literature