(2S)-2-amino-4-oxo-4-(3-oxobutanoyloxy)butanoic acid

C8H11NO6 — CID 174779191

IUPAC(2S)-2-amino-4-oxo-4-(3-oxobutanoyloxy)butanoic acid
SMILESCC(=O)CC(=O)OC(=O)C[C@H](N)C(=O)O
InChIInChI=1S/C8H11NO6/c1-4(10)2-6(11)15-7(12)3-5(9)8(13)14/h5H,2-3,9H2,1H3,(H,13,14)/t5-/m0/s1
InChIKeyNPVSHGHDIHJFIG-YFKPBYRVSA-N
MW217.18 g/mol
LogP-1.16
Rot. Bonds5

About (2S)-2-amino-4-oxo-4-(3-oxobutanoyloxy)butanoic acid

(2S)-2-amino-4-oxo-4-(3-oxobutanoyloxy)butanoic acid (PubChem CID 174779191) has the molecular formula C8H11NO6 and a molecular weight of 217.18 g/mol. Its IUPAC name is (2S)-2-amino-4-oxo-4-(3-oxobutanoyloxy)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-oxo-4-(3-oxobutanoyloxy)butanoic acid
PubChem CID174779191
Molecular FormulaC8H11NO6
Molecular Weight217.18 g/mol
Exact Mass217.06
IUPAC Name(2S)-2-amino-4-oxo-4-(3-oxobutanoyloxy)butanoic acid
SMILESCC(=O)CC(=O)OC(=O)C[C@H](N)C(=O)O
InChIInChI=1S/C8H11NO6/c1-4(10)2-6(11)15-7(12)3-5(9)8(13)14/h5H,2-3,9H2,1H3,(H,13,14)/t5-/m0/s1
InChIKeyNPVSHGHDIHJFIG-YFKPBYRVSA-N
XLogP-1.16
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-2-amino-4-oxo-4-(3-oxobutanoyloxy)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-4-acetyloxy-2-amino-4-oxobutanoic acid
CID 57315481
(2S)-2-amino-3-(3-oxobutanoyloxy)propanoic acid
CID 14218610
3-oxobutanoyl 3-oxobutanoate
CID 18751461
(2S)-2-amino-4-methoxy-4-oxobutanoic acid;palladium
CID 87358992
3-[3-amino-4-(2-carboxyacetyl)oxy-4-oxobutanoyl]oxy-3-oxopropanoic acid
CID 87196678
(2S)-2-amino-4-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-4-oxobutanoic acid
CID 57013589
(2S)-2-amino-4-oxopentanoic acid;benzene
CID 143542202
diacetyl (2S)-2-aminobutanedioate
CID 57235306
2-amino-6-ethoxy-4,6-dioxohexanoic acid
CID 58922019
(2S)-2-amino-4-methylhex-4-enoic acid
CID 70268414
acetyl chloride;2-aminobutanedioic acid
CID 174930999
(2S)-2-aminobutanedioic acid;2-oxopropanoic acid
CID 87851778

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-oxo-4-(3-oxobutanoyloxy)butanoic acid?
The IUPAC name of (2S)-2-amino-4-oxo-4-(3-oxobutanoyloxy)butanoic acid (CID 174779191) is (2S)-2-amino-4-oxo-4-(3-oxobutanoyloxy)butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-oxo-4-(3-oxobutanoyloxy)butanoic acid?
The canonical SMILES for (2S)-2-amino-4-oxo-4-(3-oxobutanoyloxy)butanoic acid is CC(=O)CC(=O)OC(=O)C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-oxo-4-(3-oxobutanoyloxy)butanoic acid?
The InChIKey is NPVSHGHDIHJFIG-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H11NO6/c1-4(10)2-6(11)15-7(12)3-5(9)8(13)14/h5H,2-3,9H2,1H3,(H,13,14)/t5-/m0/s1.
What are the key properties of (2S)-2-amino-4-oxo-4-(3-oxobutanoyloxy)butanoic acid?
(2S)-2-amino-4-oxo-4-(3-oxobutanoyloxy)butanoic acid has a molecular weight of 217.18 g/mol, XLogP of -1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-oxo-4-(3-oxobutanoyloxy)butanoic acid is sourced from PubChem (CID 174779191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).