methyl (2S)-3-phenyl-2-(quinoline-2-carbonylamino)propanoate

C20H18N2O3 — CID 9439964

IUPACmethyl (2S)-3-phenyl-2-(quinoline-2-carbonylamino)propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C20H18N2O3/c1-25-20(24)18(13-14-7-3-2-4-8-14)22-19(23)17-12-11-15-9-5-6-10-16(15)21-17/h2-12,18H,13H2,1H3,(H,22,23)/t18-/m0/s1
InChIKeyUTJBVHHTBUKRLW-SFHVURJKSA-N
MW334.38 g/mol
LogP2.75
Rot. Bonds5

About methyl (2S)-3-phenyl-2-(quinoline-2-carbonylamino)propanoate

methyl (2S)-3-phenyl-2-(quinoline-2-carbonylamino)propanoate (PubChem CID 9439964) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is methyl (2S)-3-phenyl-2-(quinoline-2-carbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-phenyl-2-(quinoline-2-carbonylamino)propanoate
PubChem CID9439964
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Namemethyl (2S)-3-phenyl-2-(quinoline-2-carbonylamino)propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C20H18N2O3/c1-25-20(24)18(13-14-7-3-2-4-8-14)22-19(23)17-12-11-15-9-5-6-10-16(15)21-17/h2-12,18H,13H2,1H3,(H,22,23)/t18-/m0/s1
InChIKeyUTJBVHHTBUKRLW-SFHVURJKSA-N
XLogP2.75
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-(Dimethylamino)ethyl)acridine-4-carboxamide
CID 107805
Telinavir
CID 382974
SB 222200
CID 6604009
2-phenyl-N-(1-phenylethyl)quinoline-4-carboxamide
CID 2849628
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(2S)-3-methyl-2-(quinolin-2-ylformamido)butanamido]-4-phenylbutyl]-decahydroisoquinoline-3-carboxamide
CID 464721
(2R)-2-tert-butyl-N'-(1-ethylpropyl)-N-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(quinoline-2-carbonylamino)butanoyl]amino]-4-phenyl-butyl]butanediamide
CID 466617
(Hydroxyethyl)urea Isostere deriv. 14
CID 454299
methyl N-[(1S)-1-[[[(2S,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenyl-butyl]-(cyclohexylmethyl)amino]carbamoyl]-2-methyl-propyl]carbamate
CID 461985
SB 218795
CID 6604858
(2S)-4-methyl-N-(4-oxooxolan-3-yl)-2-(quinolin-2-ylformamido)pentanamide
CID 10499322
N^2-(2-Quinolinylcarbonyl)-L-asparaginyl-(2S,3S)-2-hydroxy-4-phenyl-3-aminobutanoyl-N-(1,1-dimethylethyl)-L-prolinamide
CID 456037
N-[[4-(propylaminocarbamoyl)phenyl]methyl]quinoline-2-carboxamide
CID 162517619

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-phenyl-2-(quinoline-2-carbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-phenyl-2-(quinoline-2-carbonylamino)propanoate (CID 9439964) is methyl (2S)-3-phenyl-2-(quinoline-2-carbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-phenyl-2-(quinoline-2-carbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-phenyl-2-(quinoline-2-carbonylamino)propanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2ccccc2n1.
What is the InChIKey of methyl (2S)-3-phenyl-2-(quinoline-2-carbonylamino)propanoate?
The InChIKey is UTJBVHHTBUKRLW-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-25-20(24)18(13-14-7-3-2-4-8-14)22-19(23)17-12-11-15-9-5-6-10-16(15)21-17/h2-12,18H,13H2,1H3,(H,22,23)/t18-/m0/s1.
What are the key properties of methyl (2S)-3-phenyl-2-(quinoline-2-carbonylamino)propanoate?
methyl (2S)-3-phenyl-2-(quinoline-2-carbonylamino)propanoate has a molecular weight of 334.38 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-phenyl-2-(quinoline-2-carbonylamino)propanoate is sourced from PubChem (CID 9439964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).