(2S)-4-hydroxy-2-(3-oxobutanoylamino)butanoic acid

C8H13NO5 — CID 54118201

IUPAC(2S)-4-hydroxy-2-(3-oxobutanoylamino)butanoic acid
SMILESCC(=O)CC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C8H13NO5/c1-5(11)4-7(12)9-6(2-3-10)8(13)14/h6,10H,2-4H2,1H3,(H,9,12)(H,13,14)/t6-/m0/s1
InChIKeyNLUVUMKKZRHXIY-LURJTMIESA-N
MW203.19 g/mol
LogP-1.08
Rot. Bonds6

About (2S)-4-hydroxy-2-(3-oxobutanoylamino)butanoic acid

(2S)-4-hydroxy-2-(3-oxobutanoylamino)butanoic acid (PubChem CID 54118201) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is (2S)-4-hydroxy-2-(3-oxobutanoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-2-(3-oxobutanoylamino)butanoic acid
PubChem CID54118201
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Name(2S)-4-hydroxy-2-(3-oxobutanoylamino)butanoic acid
SMILESCC(=O)CC(=O)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C8H13NO5/c1-5(11)4-7(12)9-6(2-3-10)8(13)14/h6,10H,2-4H2,1H3,(H,9,12)(H,13,14)/t6-/m0/s1
InChIKeyNLUVUMKKZRHXIY-LURJTMIESA-N
XLogP-1.08
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 5-1.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-aminoacetyl)amino]-4-hydroxybutanoic acid
CID 61244410
(2S)-2-(3-oxobutanoylamino)hexanoic acid
CID 119089590
(2S)-6-amino-2-(3-oxobutanoylamino)hexanoic acid
CID 166492381
(2S)-4-hydroxy-2-[(2-sulfanylacetyl)amino]butanoic acid
CID 91260947
(2S)-4-hydroxy-2-[(2-methylsulfanylacetyl)amino]butanoic acid
CID 107822300
(2R)-4-hydroxy-2-[(2-methylsulfanylacetyl)amino]butanoic acid
CID 107823395
(2R)-2-[[2-(butan-2-ylamino)acetyl]amino]-4-hydroxybutanoic acid
CID 107825058
(2R)-4-hydroxy-2-(methylcarbamoylamino)butanoic acid
CID 91507162
(2S)-4-hydroxy-2-[(2-propan-2-ylsulfanylacetyl)amino]butanoic acid
CID 107821912
(2S)-2-(3-oxobutanoylamino)propanoic acid
CID 40571624
4-hydroxy-2-(3-methylbut-2-enoylamino)butanoic acid
CID 61243633
(2R)-4-hydroxy-2-(3,3,3-trifluoropropanoylamino)butanoic acid
CID 107822678

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-2-(3-oxobutanoylamino)butanoic acid?
The IUPAC name of (2S)-4-hydroxy-2-(3-oxobutanoylamino)butanoic acid (CID 54118201) is (2S)-4-hydroxy-2-(3-oxobutanoylamino)butanoic acid.
What is the SMILES notation for (2S)-4-hydroxy-2-(3-oxobutanoylamino)butanoic acid?
The canonical SMILES for (2S)-4-hydroxy-2-(3-oxobutanoylamino)butanoic acid is CC(=O)CC(=O)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-4-hydroxy-2-(3-oxobutanoylamino)butanoic acid?
The InChIKey is NLUVUMKKZRHXIY-LURJTMIESA-N. The full InChI is InChI=1S/C8H13NO5/c1-5(11)4-7(12)9-6(2-3-10)8(13)14/h6,10H,2-4H2,1H3,(H,9,12)(H,13,14)/t6-/m0/s1.
What are the key properties of (2S)-4-hydroxy-2-(3-oxobutanoylamino)butanoic acid?
(2S)-4-hydroxy-2-(3-oxobutanoylamino)butanoic acid has a molecular weight of 203.19 g/mol, XLogP of -1.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-2-(3-oxobutanoylamino)butanoic acid is sourced from PubChem (CID 54118201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).