2-(4-oxopent-1-en-3-ylamino)acetic acid

C7H11NO3 — CID 87434732

IUPAC2-(4-oxopent-1-en-3-ylamino)acetic acid
SMILESC=CC(NCC(=O)O)C(C)=O
InChIInChI=1S/C7H11NO3/c1-3-6(5(2)9)8-4-7(10)11/h3,6,8H,1,4H2,2H3,(H,10,11)
InChIKeyRFPWGJXXMYQVTA-UHFFFAOYSA-N
MW157.17 g/mol
LogP-0.20
Rot. Bonds5

About 2-(4-oxopent-1-en-3-ylamino)acetic acid

2-(4-oxopent-1-en-3-ylamino)acetic acid (PubChem CID 87434732) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is 2-(4-oxopent-1-en-3-ylamino)acetic acid.

Molecular Properties

Compound Name2-(4-oxopent-1-en-3-ylamino)acetic acid
PubChem CID87434732
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name2-(4-oxopent-1-en-3-ylamino)acetic acid
SMILESC=CC(NCC(=O)O)C(C)=O
InChIInChI=1S/C7H11NO3/c1-3-6(5(2)9)8-4-7(10)11/h3,6,8H,1,4H2,2H3,(H,10,11)
InChIKeyRFPWGJXXMYQVTA-UHFFFAOYSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2-propenyl)alanine
CID 45086547
N-Acryloylmethylalanine
CID 57278894
Methylene cyclopropylalanine
CID 129713697
N-Allyl-DL-alanine
CID 13326683
2-(Prop-2-enylamino)butanoic acid
CID 16724039
2-(Methylamino)pent-4-enoic acid
CID 17971706
2-(1-Carboxyethylamino)but-3-enoic acid
CID 17990708
2-(But-3-en-2-ylamino)propanoic acid
CID 18426357
(2R)-2-(but-3-en-2-ylamino)propanoic acid
CID 18664909
2-(3-Oxopent-4-en-2-ylamino)propanoic acid
CID 20037192
2-(2-Oxobut-3-enylamino)propanoic acid
CID 20080698
2-[[(E)-but-2-enyl]amino]propanoic acid
CID 43467300

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxopent-1-en-3-ylamino)acetic acid?
The IUPAC name of 2-(4-oxopent-1-en-3-ylamino)acetic acid (CID 87434732) is 2-(4-oxopent-1-en-3-ylamino)acetic acid.
What is the SMILES notation for 2-(4-oxopent-1-en-3-ylamino)acetic acid?
The canonical SMILES for 2-(4-oxopent-1-en-3-ylamino)acetic acid is C=CC(NCC(=O)O)C(C)=O.
What is the InChIKey of 2-(4-oxopent-1-en-3-ylamino)acetic acid?
The InChIKey is RFPWGJXXMYQVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-3-6(5(2)9)8-4-7(10)11/h3,6,8H,1,4H2,2H3,(H,10,11).
What are the key properties of 2-(4-oxopent-1-en-3-ylamino)acetic acid?
2-(4-oxopent-1-en-3-ylamino)acetic 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 2-(4-oxopent-1-en-3-ylamino)acetic acid is sourced from PubChem (CID 87434732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).