(2S)-2-(2-oxobut-3-enylamino)propanoic acid

C7H11NO3 — CID 57278894

IUPAC(2S)-2-(2-oxobut-3-enylamino)propanoic acid
SMILESC=CC(=O)CN[C@@H](C)C(=O)O
InChIInChI=1S/C7H11NO3/c1-3-6(9)4-8-5(2)7(10)11/h3,5,8H,1,4H2,2H3,(H,10,11)/t5-/m0/s1
InChIKeyIIIPAFVRSYVXSW-YFKPBYRVSA-N
MW157.17 g/mol
LogP-0.20
Rot. Bonds5

About (2S)-2-(2-oxobut-3-enylamino)propanoic acid

(2S)-2-(2-oxobut-3-enylamino)propanoic acid (PubChem CID 57278894) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is (2S)-2-(2-oxobut-3-enylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-oxobut-3-enylamino)propanoic acid
PubChem CID57278894
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name(2S)-2-(2-oxobut-3-enylamino)propanoic acid
SMILESC=CC(=O)CN[C@@H](C)C(=O)O
InChIInChI=1S/C7H11NO3/c1-3-6(9)4-8-5(2)7(10)11/h3,5,8H,1,4H2,2H3,(H,10,11)/t5-/m0/s1
InChIKeyIIIPAFVRSYVXSW-YFKPBYRVSA-N
XLogP-0.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-methacryloylmethylalanine
CID 88635504
2-(But-3-en-2-ylamino)propanoic acid
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2-[(3-Methyl-2-oxobut-3-enyl)amino]propanoic acid
CID 20037191
2-(3-Oxopent-4-en-2-ylamino)propanoic acid
CID 20037192
2-(2-Oxobut-3-enylamino)propanoic acid
CID 20080698
(2S)-2-(3-oxopent-4-enylamino)propanoic acid
CID 57114113
2-(Pent-4-enylamino)propanoic acid
CID 64314495
(2S)-2-(pent-4-enylamino)propanoic acid
CID 83194010
(2R)-2-(pent-4-enylamino)propanoic acid
CID 83194060
(2S)-2-(but-3-enylamino)propanoic acid
CID 83194114
2-(4-Oxopent-1-en-3-ylamino)acetic acid
CID 87434732

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-oxobut-3-enylamino)propanoic acid?
The IUPAC name of (2S)-2-(2-oxobut-3-enylamino)propanoic acid (CID 57278894) is (2S)-2-(2-oxobut-3-enylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(2-oxobut-3-enylamino)propanoic acid?
The canonical SMILES for (2S)-2-(2-oxobut-3-enylamino)propanoic acid is C=CC(=O)CN[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-(2-oxobut-3-enylamino)propanoic acid?
The InChIKey is IIIPAFVRSYVXSW-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H11NO3/c1-3-6(9)4-8-5(2)7(10)11/h3,5,8H,1,4H2,2H3,(H,10,11)/t5-/m0/s1.
What are the key properties of (2S)-2-(2-oxobut-3-enylamino)propanoic acid?
(2S)-2-(2-oxobut-3-enylamino)propanoic acid has a molecular weight of 157.17 g/mol, XLogP of -0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-oxobut-3-enylamino)propanoic acid is sourced from PubChem (CID 57278894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).