N-methyl-glycylglycine

ID: ALA2075020

Cas Number: 38082-72-3

PubChem CID: 7021859

Max Phase: Preclinical

Molecular Formula: C5H10N2O3

Molecular Weight: 146.15

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNCC(=O)NCC(=O)O

Standard InChI:  InChI=1S/C5H10N2O3/c1-6-2-4(8)7-3-5(9)10/h6H,2-3H2,1H3,(H,7,8)(H,9,10)

Standard InChI Key:  XBSXVUHHZXULRO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.5598   -1.2080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2743   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7032   -0.7955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888   -2.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4177   -1.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1322   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466   -1.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1322    0.0295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546   -0.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  1 10  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2075020

   Sar-Gly-OH

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: 146.15

Molecular Weight (Monoisotopic): 146.0691

AlogP: -1.59

#Rotatable Bonds: 4

Polar Surface Area: 78.43

Molecular Species: ZWITTERION

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.66

CX Basic pKa: 8.80

CX LogP: -4.29

CX LogD: -4.31

Aromatic Rings: ┄

Heavy Atoms: 10

QED Weighted: 0.45

Np Likeness Score: -0.26

References

1. Terada T, Sawada K, Irie M, Saito H, Hashimoto Y, Inui K..  (2000)  Structural requirements for determining the substrate affinity of peptide transporters PEPT1 and PEPT2.,  440  (1): [PMID:11007306] [10.1007/s004240000339]

Source

Source(1):

• TP-search Transporter Database