2-[(5-amino-1-methyl-4-oxoquinoline-3-carbonyl)amino]butanoic acid

C15H17N3O4 — CID 82212661

IUPAC2-[(5-amino-1-methyl-4-oxoquinoline-3-carbonyl)amino]butanoic acid
SMILESCCC(NC(=O)c1cn(C)c2cccc(N)c2c1=O)C(=O)O
InChIInChI=1S/C15H17N3O4/c1-3-10(15(21)22)17-14(20)8-7-18(2)11-6-4-5-9(16)12(11)13(8)19/h4-7,10H,3,16H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyKAQYRGPOBSCDOL-UHFFFAOYSA-N
MW303.32 g/mol
LogP0.71
Rot. Bonds4

About 2-[(5-amino-1-methyl-4-oxoquinoline-3-carbonyl)amino]butanoic acid

2-[(5-amino-1-methyl-4-oxoquinoline-3-carbonyl)amino]butanoic acid (PubChem CID 82212661) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is 2-[(5-amino-1-methyl-4-oxoquinoline-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(5-amino-1-methyl-4-oxoquinoline-3-carbonyl)amino]butanoic acid
PubChem CID82212661
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Name2-[(5-amino-1-methyl-4-oxoquinoline-3-carbonyl)amino]butanoic acid
SMILESCCC(NC(=O)c1cn(C)c2cccc(N)c2c1=O)C(=O)O
InChIInChI=1S/C15H17N3O4/c1-3-10(15(21)22)17-14(20)8-7-18(2)11-6-4-5-9(16)12(11)13(8)19/h4-7,10H,3,16H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyKAQYRGPOBSCDOL-UHFFFAOYSA-N
XLogP0.71
TPSA114.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-N-butyl-1-methyl-4-oxoquinoline-3-carboxamide
CID 82212638
5-amino-N-(3-hydroxyphenyl)-1-methyl-4-oxoquinoline-3-carboxamide
CID 94947367
5-amino-N-methyl-4-oxo-1-propylquinoline-3-carboxamide
CID 82212481
2-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]butanoic acid
CID 84558327
5-amino-N-(3-fluorophenyl)-1-methyl-4-oxoquinoline-3-carboxamide
CID 94947373
2-[(5-amino-4-oxo-1-propylquinoline-3-carbonyl)amino]acetic acid
CID 82212467
5-amino-N,1-diethyl-4-oxoquinoline-3-carboxamide
CID 82212545
5-amino-3-(4-ethylpiperazine-1-carbonyl)-1-methylquinolin-4-one
CID 94947331
3-hydroxy-2-[(1-methylindole-3-carbonyl)amino]propanoic acid
CID 43171666
5-amino-N-ethyl-1-(3-methoxypropyl)-4-oxoquinoline-3-carboxamide
CID 82212450
5-amino-1-ethyl-N-(3-methylbutyl)-4-oxoquinoline-3-carboxamide
CID 82212557
5-amino-1-ethyl-N-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxamide
CID 82212559

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1-methyl-4-oxoquinoline-3-carbonyl)amino]butanoic acid?
The IUPAC name of 2-[(5-amino-1-methyl-4-oxoquinoline-3-carbonyl)amino]butanoic acid (CID 82212661) is 2-[(5-amino-1-methyl-4-oxoquinoline-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 2-[(5-amino-1-methyl-4-oxoquinoline-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 2-[(5-amino-1-methyl-4-oxoquinoline-3-carbonyl)amino]butanoic acid is CCC(NC(=O)c1cn(C)c2cccc(N)c2c1=O)C(=O)O.
What is the InChIKey of 2-[(5-amino-1-methyl-4-oxoquinoline-3-carbonyl)amino]butanoic acid?
The InChIKey is KAQYRGPOBSCDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-3-10(15(21)22)17-14(20)8-7-18(2)11-6-4-5-9(16)12(11)13(8)19/h4-7,10H,3,16H2,1-2H3,(H,17,20)(H,21,22).
What are the key properties of 2-[(5-amino-1-methyl-4-oxoquinoline-3-carbonyl)amino]butanoic acid?
2-[(5-amino-1-methyl-4-oxoquinoline-3-carbonyl)amino]butanoic acid has a molecular weight of 303.32 g/mol, XLogP of 0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1-methyl-4-oxoquinoline-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 82212661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).