L-Valine t-butyl ester

ID: ALA2074935

Cas Number: 13211-31-9

PubChem CID: 114626

Product Number: T695543, Order Now?

Max Phase: Preclinical

Molecular Formula: C9H19NO2

Molecular Weight: 173.26

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C9H19NO2/c1-6(2)7(10)8(11)12-9(3,4)5/h6-7H,10H2,1-5H3/t7-/m0/s1

Standard InChI Key:  RJBVJBGFJIHJSZ-ZETCQYMHSA-N

Molfile:  

     RDKit          2D

 12 11  0  0  1  0  0  0  0  0999 V2000
   -0.6039   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  1
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2074935

   tert-Butyl L-valinate

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: 173.26

Molecular Weight (Monoisotopic): 173.1416

AlogP: 1.31

#Rotatable Bonds: 2

Polar Surface Area: 52.32

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.48

CX LogP: 1.51

CX LogD: 1.17

Aromatic Rings: ┄

Heavy Atoms: 12

QED Weighted: 0.64

Np Likeness Score: 0.20

References

1. Sawada K, Terada T, Saito H, Hashimoto Y, Inui KI..  (1999)  Recognition of L-amino acid ester compounds by rat peptide transporters PEPT1 and PEPT2.,  291  (1): [PMID:10525090]

2. Morin MD, Wang Y, Jones BT, Su L, Surakattula MM, Berger M, Huang H, Beutler EK, Zhang H, Beutler B, Boger DL..  (2016)  Discovery and Structure-Activity Relationships of the Neoseptins: A New Class of Toll-like Receptor-4 (TLR4) Agonists.,  59  (10): [PMID:27050713] [10.1021/acs.jmedchem.6b00177]

Source

Source(2):

• Scientific Literature
• TP-search Transporter Database