(2S,3R)-3-hydroxy-2-(quinoline-5-carbonylamino)butanoic acid

C14H14N2O4 — CID 104964931

IUPAC(2S,3R)-3-hydroxy-2-(quinoline-5-carbonylamino)butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)c1cccc2ncccc12)C(=O)O
InChIInChI=1S/C14H14N2O4/c1-8(17)12(14(19)20)16-13(18)10-4-2-6-11-9(10)5-3-7-15-11/h2-8,12,17H,1H3,(H,16,18)(H,19,20)/t8-,12+/m1/s1
InChIKeyLWZKXHGDHMIPHI-PELKAZGASA-N
MW274.28 g/mol
LogP0.80
Rot. Bonds4

About (2S,3R)-3-hydroxy-2-(quinoline-5-carbonylamino)butanoic acid

(2S,3R)-3-hydroxy-2-(quinoline-5-carbonylamino)butanoic acid (PubChem CID 104964931) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-(quinoline-5-carbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-(quinoline-5-carbonylamino)butanoic acid
PubChem CID104964931
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name(2S,3R)-3-hydroxy-2-(quinoline-5-carbonylamino)butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)c1cccc2ncccc12)C(=O)O
InChIInChI=1S/C14H14N2O4/c1-8(17)12(14(19)20)16-13(18)10-4-2-6-11-9(10)5-3-7-15-11/h2-8,12,17H,1H3,(H,16,18)(H,19,20)/t8-,12+/m1/s1
InChIKeyLWZKXHGDHMIPHI-PELKAZGASA-N
XLogP0.80
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-methyl-2-(quinoline-5-carbonylamino)butanoic acid
CID 61137612
(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
(2S,3R)-3-hydroxy-2-[(3-methylpyridine-2-carbonyl)amino]butanoic acid
CID 94402027
N-(4-hydroxypentyl)quinoline-5-carboxamide
CID 107300441
methyl 3-hydroxy-2-(quinoline-5-carbonylamino)propanoate
CID 43422482
N-[1-(3,4,5-trimethoxyphenyl)ethyl]quinoline-5-carboxamide
CID 55725605
3-hydroxy-2-[(2-hydroxy-3-methoxybenzoyl)amino]butanoic acid
CID 24697724

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-(quinoline-5-carbonylamino)butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-(quinoline-5-carbonylamino)butanoic acid (CID 104964931) is (2S,3R)-3-hydroxy-2-(quinoline-5-carbonylamino)butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-(quinoline-5-carbonylamino)butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-(quinoline-5-carbonylamino)butanoic acid is C[C@@H](O)[C@H](NC(=O)c1cccc2ncccc12)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-(quinoline-5-carbonylamino)butanoic acid?
The InChIKey is LWZKXHGDHMIPHI-PELKAZGASA-N. The full InChI is InChI=1S/C14H14N2O4/c1-8(17)12(14(19)20)16-13(18)10-4-2-6-11-9(10)5-3-7-15-11/h2-8,12,17H,1H3,(H,16,18)(H,19,20)/t8-,12+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-(quinoline-5-carbonylamino)butanoic acid?
(2S,3R)-3-hydroxy-2-(quinoline-5-carbonylamino)butanoic acid has a molecular weight of 274.28 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-(quinoline-5-carbonylamino)butanoic acid is sourced from PubChem (CID 104964931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).