4-amino-2-(1H-indole-3-carbonylamino)-4-oxobutanoic acid

C13H13N3O4 — CID 24702715

IUPAC4-amino-2-(1H-indole-3-carbonylamino)-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)c1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C13H13N3O4/c14-11(17)5-10(13(19)20)16-12(18)8-6-15-9-4-2-1-3-7(8)9/h1-4,6,10,15H,5H2,(H2,14,17)(H,16,18)(H,19,20)
InChIKeyCIEFUQUHHQSVHP-UHFFFAOYSA-N
MW275.26 g/mol
LogP0.23
Rot. Bonds5

About 4-amino-2-(1H-indole-3-carbonylamino)-4-oxobutanoic acid

4-amino-2-(1H-indole-3-carbonylamino)-4-oxobutanoic acid (PubChem CID 24702715) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 4-amino-2-(1H-indole-3-carbonylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-(1H-indole-3-carbonylamino)-4-oxobutanoic acid
PubChem CID24702715
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name4-amino-2-(1H-indole-3-carbonylamino)-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)c1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C13H13N3O4/c14-11(17)5-10(13(19)20)16-12(18)8-6-15-9-4-2-1-3-7(8)9/h1-4,6,10,15H,5H2,(H2,14,17)(H,16,18)(H,19,20)
InChIKeyCIEFUQUHHQSVHP-UHFFFAOYSA-N
XLogP0.23
TPSA125.28 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
CID 145453689
4-amino-2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
CID 18221163
N-(2-hydroxy-1-phenylethyl)-1H-indole-3-carboxamide
CID 63182576
(2S)-2-(1H-indole-3-carbonylamino)-3-methylpentanoic acid
CID 61174653
4-amino-2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18231599
N-(4-methylpentan-2-yl)-1H-indole-3-carboxamide
CID 43582090
N-butan-2-yl-1H-indole-3-carboxamide
CID 43399203
(2R)-2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 2304951
2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 22653232
3-(1H-indol-3-yl)-2-[(2-methoxybenzoyl)amino]propanoic acid
CID 6611948
5-(benzhydrylamino)-4-(1H-indole-3-carbonylamino)-5-oxopentanoic acid
CID 67946126
N-(1,2,2,2-tetrachloroethyl)-1H-indole-3-carboxamide
CID 169027247

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(1H-indole-3-carbonylamino)-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-(1H-indole-3-carbonylamino)-4-oxobutanoic acid (CID 24702715) is 4-amino-2-(1H-indole-3-carbonylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-(1H-indole-3-carbonylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-(1H-indole-3-carbonylamino)-4-oxobutanoic acid is NC(=O)CC(NC(=O)c1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 4-amino-2-(1H-indole-3-carbonylamino)-4-oxobutanoic acid?
The InChIKey is CIEFUQUHHQSVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c14-11(17)5-10(13(19)20)16-12(18)8-6-15-9-4-2-1-3-7(8)9/h1-4,6,10,15H,5H2,(H2,14,17)(H,16,18)(H,19,20).
What are the key properties of 4-amino-2-(1H-indole-3-carbonylamino)-4-oxobutanoic acid?
4-amino-2-(1H-indole-3-carbonylamino)-4-oxobutanoic acid has a molecular weight of 275.26 g/mol, XLogP of 0.23, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(1H-indole-3-carbonylamino)-4-oxobutanoic acid is sourced from PubChem (CID 24702715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).