(2S)-2-[acetyl(indol-1-yl)amino]-4-amino-4-oxobutanoic acid

C14H15N3O4 — CID 69384927

IUPAC(2S)-2-[acetyl(indol-1-yl)amino]-4-amino-4-oxobutanoic acid
SMILESCC(=O)N([C@@H](CC(N)=O)C(=O)O)n1ccc2ccccc21
InChIInChI=1S/C14H15N3O4/c1-9(18)17(12(14(20)21)8-13(15)19)16-7-6-10-4-2-3-5-11(10)16/h2-7,12H,8H2,1H3,(H2,15,19)(H,20,21)/t12-/m0/s1
InChIKeyONDGVALZSBYOBO-LBPRGKRZSA-N
MW289.29 g/mol
LogP0.45
Rot. Bonds5

About (2S)-2-[acetyl(indol-1-yl)amino]-4-amino-4-oxobutanoic acid

(2S)-2-[acetyl(indol-1-yl)amino]-4-amino-4-oxobutanoic acid (PubChem CID 69384927) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is (2S)-2-[acetyl(indol-1-yl)amino]-4-amino-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[acetyl(indol-1-yl)amino]-4-amino-4-oxobutanoic acid
PubChem CID69384927
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name(2S)-2-[acetyl(indol-1-yl)amino]-4-amino-4-oxobutanoic acid
SMILESCC(=O)N([C@@H](CC(N)=O)C(=O)O)n1ccc2ccccc21
InChIInChI=1S/C14H15N3O4/c1-9(18)17(12(14(20)21)8-13(15)19)16-7-6-10-4-2-3-5-11(10)16/h2-7,12H,8H2,1H3,(H2,15,19)(H,20,21)/t12-/m0/s1
InChIKeyONDGVALZSBYOBO-LBPRGKRZSA-N
XLogP0.45
TPSA105.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-2-(N-methylanilino)-4-oxobutanoic acid
CID 175035454
2-amino-N-indol-1-yl-N-methylacetamide
CID 15345477
(3S)-2-acetyl-3-(indol-1-ylamino)butanedioic acid
CID 70397070
3-indol-1-yl-2-methylpropanamide
CID 63811423
ethane;guanidine;methane;1-methylindole;propan-2-one
CID 158831393
N,N-dimethylindol-1-amine;methane
CID 159899894
1-indol-1-yl-1-pyridin-4-ylurea
CID 174592326
1-indol-1-yl-2-methylpropan-1-one
CID 12637473
(2S)-2-(N-acetylanilino)-5-amino-5-oxopentanoic acid
CID 25232805
4-indol-1-yl-4-oxobutanamide
CID 84553197
2-[(2-indol-1-ylacetyl)-methylamino]propanoic acid
CID 119209301
1-indol-1-ylethanone;hydrochloride
CID 21333501

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[acetyl(indol-1-yl)amino]-4-amino-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[acetyl(indol-1-yl)amino]-4-amino-4-oxobutanoic acid (CID 69384927) is (2S)-2-[acetyl(indol-1-yl)amino]-4-amino-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[acetyl(indol-1-yl)amino]-4-amino-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[acetyl(indol-1-yl)amino]-4-amino-4-oxobutanoic acid is CC(=O)N([C@@H](CC(N)=O)C(=O)O)n1ccc2ccccc21.
What is the InChIKey of (2S)-2-[acetyl(indol-1-yl)amino]-4-amino-4-oxobutanoic acid?
The InChIKey is ONDGVALZSBYOBO-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-9(18)17(12(14(20)21)8-13(15)19)16-7-6-10-4-2-3-5-11(10)16/h2-7,12H,8H2,1H3,(H2,15,19)(H,20,21)/t12-/m0/s1.
What are the key properties of (2S)-2-[acetyl(indol-1-yl)amino]-4-amino-4-oxobutanoic acid?
(2S)-2-[acetyl(indol-1-yl)amino]-4-amino-4-oxobutanoic acid has a molecular weight of 289.29 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[acetyl(indol-1-yl)amino]-4-amino-4-oxobutanoic acid is sourced from PubChem (CID 69384927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).