benzyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate

C21H17N3O3 — CID 134959994

IUPACbenzyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate
SMILESN#C[C@](C(=O)OCc1ccccc1)(c1ccccc1)N(O)c1ccccn1
InChIInChI=1S/C21H17N3O3/c22-16-21(18-11-5-2-6-12-18,24(26)19-13-7-8-14-23-19)20(25)27-15-17-9-3-1-4-10-17/h1-14,26H,15H2/t21-/m1/s1
InChIKeyUVJMVMUKZDPUTB-OAQYLSRUSA-N
MW359.39 g/mol
LogP3.44
Rot. Bonds6

About benzyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate

benzyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate (PubChem CID 134959994) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is benzyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate.

Molecular Properties

Compound Namebenzyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate
PubChem CID134959994
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Namebenzyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate
SMILESN#C[C@](C(=O)OCc1ccccc1)(c1ccccc1)N(O)c1ccccn1
InChIInChI=1S/C21H17N3O3/c22-16-21(18-11-5-2-6-12-18,24(26)19-13-7-8-14-23-19)20(25)27-15-17-9-3-1-4-10-17/h1-14,26H,15H2/t21-/m1/s1
InChIKeyUVJMVMUKZDPUTB-OAQYLSRUSA-N
XLogP3.44
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze benzyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-cyano-2-(3-fluorophenyl)-2-[hydroxy(pyridin-2-yl)amino]acetate
CID 134959998
tert-butyl (2S)-2-cyano-2-[(3-fluoro-2-pyridinyl)-hydroxyamino]-2-phenylacetate
CID 134960186
(2S)-4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxy-(2-oxoethenyl)amino]-2-[(2R)-3-(6-morpholin-4-yl-3-pyridinyl)-1-oxo-1-phenylmethoxypropan-2-yl]pentanoic acid
CID 122703515
N-(3-nitropyrid-2-yl)-l-phenylalanine benzyl ester
CID 71565365
tert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate
CID 134959993
ethyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate
CID 134959995
methyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate
CID 134959996
tert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-(3-methylphenyl)acetate
CID 134959997
tert-butyl (2S)-2-(3-chlorophenyl)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]acetate
CID 134959999
tert-butyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-(3-methoxyphenyl)acetate
CID 134960000
tert-butyl (2S)-2-cyano-2-[hydroxy-(4-methyl-2-pyridinyl)amino]-2-phenylacetate
CID 134960187
tert-butyl (2S)-2-cyano-2-[hydroxy-(5-methyl-2-pyridinyl)amino]-2-phenylacetate
CID 134960188

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate?
The IUPAC name of benzyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate (CID 134959994) is benzyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate.
What is the SMILES notation for benzyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate?
The canonical SMILES for benzyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate is N#C[C@](C(=O)OCc1ccccc1)(c1ccccc1)N(O)c1ccccn1.
What is the InChIKey of benzyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate?
The InChIKey is UVJMVMUKZDPUTB-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H17N3O3/c22-16-21(18-11-5-2-6-12-18,24(26)19-13-7-8-14-23-19)20(25)27-15-17-9-3-1-4-10-17/h1-14,26H,15H2/t21-/m1/s1.
What are the key properties of benzyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate?
benzyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate has a molecular weight of 359.39 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-cyano-2-[hydroxy(pyridin-2-yl)amino]-2-phenylacetate is sourced from PubChem (CID 134959994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).