2-(methoxycarbonylamino)but-3-enoic acid

C6H9NO4 — CID 14135910

IUPAC2-(methoxycarbonylamino)but-3-enoic acid
SMILESC=CC(NC(=O)OC)C(=O)O
InChIInChI=1S/C6H9NO4/c1-3-4(5(8)9)7-6(10)11-2/h3-4H,1H2,2H3,(H,7,10)(H,8,9)
InChIKeyZCVMMNCIAGQKMD-UHFFFAOYSA-N
MW159.14 g/mol
LogP-0.02
Rot. Bonds3

About 2-(methoxycarbonylamino)but-3-enoic acid

2-(methoxycarbonylamino)but-3-enoic acid (PubChem CID 14135910) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is 2-(methoxycarbonylamino)but-3-enoic acid.

Molecular Properties

Compound Name2-(methoxycarbonylamino)but-3-enoic acid
PubChem CID14135910
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Name2-(methoxycarbonylamino)but-3-enoic acid
SMILESC=CC(NC(=O)OC)C(=O)O
InChIInChI=1S/C6H9NO4/c1-3-4(5(8)9)7-6(10)11-2/h3-4H,1H2,2H3,(H,7,10)(H,8,9)
InChIKeyZCVMMNCIAGQKMD-UHFFFAOYSA-N
XLogP-0.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(methoxycarbonylamino)but-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 89169659
CID 89169659
2-(1-carboxyprop-2-enylamino)but-3-enoic acid
CID 66821518
3-ethyl-2-(methoxycarbonylamino)pent-4-enoic acid
CID 91316140
(2S)-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]amino]but-3-enoic acid
CID 138546161
methyl N-[(2S)-1-hydroxybut-3-en-2-yl]carbamate
CID 55299333
disodium bis(N-(1-carboxyprop-2-enyl)carbamodithioate)
CID 173420404
2-[(2,2,2-trifluoroacetyl)amino]but-3-enoic acid
CID 10352669
(2S)-2-(methoxycarbonylamino)propanoic acid;sulfane
CID 159664208
2-amino-2-(methoxycarbonylamino)acetic acid
CID 129058062
2-(prop-2-ynylamino)but-3-enoic acid
CID 130492312
2-(methoxycarbonylamino)-3,3-dimethylbutanoic acid
CID 10330133
methyl N-(1-cyclohexylprop-2-enyl)carbamate
CID 121221949

Frequently Asked Questions

What is the IUPAC name of 2-(methoxycarbonylamino)but-3-enoic acid?
The IUPAC name of 2-(methoxycarbonylamino)but-3-enoic acid (CID 14135910) is 2-(methoxycarbonylamino)but-3-enoic acid.
What is the SMILES notation for 2-(methoxycarbonylamino)but-3-enoic acid?
The canonical SMILES for 2-(methoxycarbonylamino)but-3-enoic acid is C=CC(NC(=O)OC)C(=O)O.
What is the InChIKey of 2-(methoxycarbonylamino)but-3-enoic acid?
The InChIKey is ZCVMMNCIAGQKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4/c1-3-4(5(8)9)7-6(10)11-2/h3-4H,1H2,2H3,(H,7,10)(H,8,9).
What are the key properties of 2-(methoxycarbonylamino)but-3-enoic acid?
2-(methoxycarbonylamino)but-3-enoic acid has a molecular weight of 159.14 g/mol, XLogP of -0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxycarbonylamino)but-3-enoic acid is sourced from PubChem (CID 14135910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).