(2S)-3-methyl-2-(quinoline-5-carbonylamino)butanoic acid

C15H16N2O3 — CID 61137612

IUPAC(2S)-3-methyl-2-(quinoline-5-carbonylamino)butanoic acid
SMILESCC(C)[C@H](NC(=O)c1cccc2ncccc12)C(=O)O
InChIInChI=1S/C15H16N2O3/c1-9(2)13(15(19)20)17-14(18)11-5-3-7-12-10(11)6-4-8-16-12/h3-9,13H,1-2H3,(H,17,18)(H,19,20)/t13-/m0/s1
InChIKeySHFCDVAZAYJUSD-ZDUSSCGKSA-N
MW272.30 g/mol
LogP2.07
Rot. Bonds4

About (2S)-3-methyl-2-(quinoline-5-carbonylamino)butanoic acid

(2S)-3-methyl-2-(quinoline-5-carbonylamino)butanoic acid (PubChem CID 61137612) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is (2S)-3-methyl-2-(quinoline-5-carbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(quinoline-5-carbonylamino)butanoic acid
PubChem CID61137612
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name(2S)-3-methyl-2-(quinoline-5-carbonylamino)butanoic acid
SMILESCC(C)[C@H](NC(=O)c1cccc2ncccc12)C(=O)O
InChIInChI=1S/C15H16N2O3/c1-9(2)13(15(19)20)17-14(18)11-5-3-7-12-10(11)6-4-8-16-12/h3-9,13H,1-2H3,(H,17,18)(H,19,20)/t13-/m0/s1
InChIKeySHFCDVAZAYJUSD-ZDUSSCGKSA-N
XLogP2.07
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-3-hydroxy-2-(quinoline-5-carbonylamino)butanoic acid
CID 104964931
(2R)-2-(quinoline-5-carbonylamino)propanoic acid
CID 54990837
N-(2-methyl-1-phenylpropyl)quinoline-5-carboxamide
CID 43040180
N-(4-hydroxy-3-methylbutan-2-yl)quinoline-5-carboxamide
CID 115770742
2-cyclopropyl-2-(quinoline-5-carbonylamino)acetic acid
CID 62696329
N-(1-aminobutan-2-yl)quinoline-5-carboxamide
CID 63755174
N-[1-(3-chlorophenyl)ethyl]quinoline-5-carboxamide
CID 24605147
3-methyl-2-(pyrimidine-2-carbonylamino)butanoic acid
CID 115729571
methyl 3-hydroxy-2-(quinoline-5-carbonylamino)propanoate
CID 43422482
N-[1-(3,4,5-trimethoxyphenyl)ethyl]quinoline-5-carboxamide
CID 55725605
(2R)-3-methyl-2-[(3-methylpyridine-2-carbonyl)amino]butanoic acid
CID 79011144
3-(quinoline-4-carbonylamino)butanoic acid
CID 81455717

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(quinoline-5-carbonylamino)butanoic acid?
The IUPAC name of (2S)-3-methyl-2-(quinoline-5-carbonylamino)butanoic acid (CID 61137612) is (2S)-3-methyl-2-(quinoline-5-carbonylamino)butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(quinoline-5-carbonylamino)butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(quinoline-5-carbonylamino)butanoic acid is CC(C)[C@H](NC(=O)c1cccc2ncccc12)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-(quinoline-5-carbonylamino)butanoic acid?
The InChIKey is SHFCDVAZAYJUSD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-9(2)13(15(19)20)17-14(18)11-5-3-7-12-10(11)6-4-8-16-12/h3-9,13H,1-2H3,(H,17,18)(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(quinoline-5-carbonylamino)butanoic acid?
(2S)-3-methyl-2-(quinoline-5-carbonylamino)butanoic acid has a molecular weight of 272.30 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(quinoline-5-carbonylamino)butanoic acid is sourced from PubChem (CID 61137612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).