(2S)-2-(3-oxobutanoylamino)propanoic acid

C7H11NO4 — CID 40571624

IUPAC(2S)-2-(3-oxobutanoylamino)propanoic acid
SMILESCC(=O)CC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C7H11NO4/c1-4(9)3-6(10)8-5(2)7(11)12/h5H,3H2,1-2H3,(H,8,10)(H,11,12)/t5-/m0/s1
InChIKeyGMIJBUUTGAETII-YFKPBYRVSA-N
MW173.17 g/mol
LogP-0.45
Rot. Bonds4

About (2S)-2-(3-oxobutanoylamino)propanoic acid

(2S)-2-(3-oxobutanoylamino)propanoic acid (PubChem CID 40571624) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is (2S)-2-(3-oxobutanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-oxobutanoylamino)propanoic acid
PubChem CID40571624
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name(2S)-2-(3-oxobutanoylamino)propanoic acid
SMILESCC(=O)CC(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C7H11NO4/c1-4(9)3-6(10)8-5(2)7(11)12/h5H,3H2,1-2H3,(H,8,10)(H,11,12)/t5-/m0/s1
InChIKeyGMIJBUUTGAETII-YFKPBYRVSA-N
XLogP-0.45
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-carboxyethylcarbamoylamino)propanoic acid
CID 14332788
(2S)-2-(3-hydroxypropanoylamino)propanoic acid
CID 126726083
(2R)-2-[[22-[[(1R)-1-carboxyethyl]amino]-22-oxodocosanoyl]amino]propanoic acid
CID 100962390
(2R)-2-[[14-[[(1R)-1-carboxyethyl]amino]-14-oxotetradecanoyl]amino]propanoic acid
CID 100962387
(2R)-2-[[(2R)-2-[(2-aminoacetyl)amino]propanoyl]amino]propanoic acid
CID 44968172
(2S)-4-hydroxy-2-(3-oxobutanoylamino)butanoic acid
CID 54118201
(2S)-2-(acetyl(15N)amino)propanoic acid
CID 102175488
5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 20586207
5-[[(1R)-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 143725442
2-[(3-oxo-3-phenylpropanoyl)amino]propanoic acid
CID 110465900
(2S)-2-(4-chlorobutanoylamino)propanoic acid
CID 18600219
2-(3-methylsulfanylpropanoylamino)propanoic acid
CID 43183402

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-oxobutanoylamino)propanoic acid?
The IUPAC name of (2S)-2-(3-oxobutanoylamino)propanoic acid (CID 40571624) is (2S)-2-(3-oxobutanoylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(3-oxobutanoylamino)propanoic acid?
The canonical SMILES for (2S)-2-(3-oxobutanoylamino)propanoic acid is CC(=O)CC(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-(3-oxobutanoylamino)propanoic acid?
The InChIKey is GMIJBUUTGAETII-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H11NO4/c1-4(9)3-6(10)8-5(2)7(11)12/h5H,3H2,1-2H3,(H,8,10)(H,11,12)/t5-/m0/s1.
What are the key properties of (2S)-2-(3-oxobutanoylamino)propanoic acid?
(2S)-2-(3-oxobutanoylamino)propanoic acid has a molecular weight of 173.17 g/mol, XLogP of -0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-oxobutanoylamino)propanoic acid is sourced from PubChem (CID 40571624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).