(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoic acid

C14H13N3O4 — CID 11044384

IUPAC(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoic acid
SMILESNC(=O)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)O
InChIInChI=1S/C14H13N3O4/c15-12(18)7-11(14(20)21)17-13(19)10-6-5-8-3-1-2-4-9(8)16-10/h1-6,11H,7H2,(H2,15,18)(H,17,19)(H,20,21)/t11-/m0/s1
InChIKeyVSHYTRKWRSIOEV-NSHDSACASA-N
MW287.27 g/mol
LogP0.29
Rot. Bonds5

About (2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoic acid

(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoic acid (PubChem CID 11044384) has the molecular formula C14H13N3O4 and a molecular weight of 287.27 g/mol. Its IUPAC name is (2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoic acid
PubChem CID11044384
Molecular FormulaC14H13N3O4
Molecular Weight287.27 g/mol
Exact Mass287.09
IUPAC Name(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoic acid
SMILESNC(=O)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)O
InChIInChI=1S/C14H13N3O4/c15-12(18)7-11(14(20)21)17-13(19)10-6-5-8-3-1-2-4-9(8)16-10/h1-6,11H,7H2,(H2,15,18)(H,17,19)(H,20,21)/t11-/m0/s1
InChIKeyVSHYTRKWRSIOEV-NSHDSACASA-N
XLogP0.29
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoic acid?
The IUPAC name of (2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoic acid (CID 11044384) is (2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoic acid is NC(=O)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)O.
What is the InChIKey of (2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoic acid?
The InChIKey is VSHYTRKWRSIOEV-NSHDSACASA-N. The full InChI is InChI=1S/C14H13N3O4/c15-12(18)7-11(14(20)21)17-13(19)10-6-5-8-3-1-2-4-9(8)16-10/h1-6,11H,7H2,(H2,15,18)(H,17,19)(H,20,21)/t11-/m0/s1.
What are the key properties of (2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoic acid?
(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoic acid has a molecular weight of 287.27 g/mol, XLogP of 0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoic acid is sourced from PubChem (CID 11044384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).