4-oxo-2-(propan-2-ylamino)butanoic acid

C7H13NO3 — CID 142578702

IUPAC4-oxo-2-(propan-2-ylamino)butanoic acid
SMILESCC(C)NC(CC=O)C(=O)O
InChIInChI=1S/C7H13NO3/c1-5(2)8-6(3-4-9)7(10)11/h4-6,8H,3H2,1-2H3,(H,10,11)
InChIKeyKKOSOTFCUYIBNT-UHFFFAOYSA-N
MW159.18 g/mol
LogP0.03
Rot. Bonds5

About 4-oxo-2-(propan-2-ylamino)butanoic acid

4-oxo-2-(propan-2-ylamino)butanoic acid (PubChem CID 142578702) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is 4-oxo-2-(propan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name4-oxo-2-(propan-2-ylamino)butanoic acid
PubChem CID142578702
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name4-oxo-2-(propan-2-ylamino)butanoic acid
SMILESCC(C)NC(CC=O)C(=O)O
InChIInChI=1S/C7H13NO3/c1-5(2)8-6(3-4-9)7(10)11/h4-6,8H,3H2,1-2H3,(H,10,11)
InChIKeyKKOSOTFCUYIBNT-UHFFFAOYSA-N
XLogP0.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-methyl-4-oxobutanoic acid
CID 76936806
3-cyclopentylsulfanyl-2-(propan-2-ylamino)propanoic acid
CID 63115875
2-(propan-2-ylamino)heptanoic acid
CID 43754297
(2S)-5-amino-2-(propan-2-ylamino)pentanoic acid
CID 18639751
(2S)-3-acetyloxy-2-(propan-2-ylamino)propanoic acid
CID 88967378
2-amino-3-methyl-5-oxopentanoic acid
CID 22594684
2-[(3-methoxy-3-oxopropyl)amino]-4-oxobutanoic acid
CID 87310434
2-methyl-4-oxo-N-(2-oxoethyl)butanamide
CID 138599204
2-anilino-4-oxobutanoic acid
CID 154361840
[(2S)-4-oxobutan-2-yl]carbamic acid
CID 91297255
3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-(propan-2-ylamino)propanoic acid
CID 66370778
2,6-dimethyl-4-oxoheptanedioic acid
CID 19810818

Frequently Asked Questions

What is the IUPAC name of 4-oxo-2-(propan-2-ylamino)butanoic acid?
The IUPAC name of 4-oxo-2-(propan-2-ylamino)butanoic acid (CID 142578702) is 4-oxo-2-(propan-2-ylamino)butanoic acid.
What is the SMILES notation for 4-oxo-2-(propan-2-ylamino)butanoic acid?
The canonical SMILES for 4-oxo-2-(propan-2-ylamino)butanoic acid is CC(C)NC(CC=O)C(=O)O.
What is the InChIKey of 4-oxo-2-(propan-2-ylamino)butanoic acid?
The InChIKey is KKOSOTFCUYIBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-5(2)8-6(3-4-9)7(10)11/h4-6,8H,3H2,1-2H3,(H,10,11).
What are the key properties of 4-oxo-2-(propan-2-ylamino)butanoic acid?
4-oxo-2-(propan-2-ylamino)butanoic acid has a molecular weight of 159.18 g/mol, XLogP of 0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-2-(propan-2-ylamino)butanoic acid is sourced from PubChem (CID 142578702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).