2-amino-4-(2-methylprop-2-enoylamino)butanoic acid

C8H14N2O3 — CID 58271802

IUPAC2-amino-4-(2-methylprop-2-enoylamino)butanoic acid
SMILESC=C(C)C(=O)NCCC(N)C(=O)O
InChIInChI=1S/C8H14N2O3/c1-5(2)7(11)10-4-3-6(9)8(12)13/h6H,1,3-4,9H2,2H3,(H,10,11)(H,12,13)
InChIKeyQAFCMLYWISQDHC-UHFFFAOYSA-N
MW186.21 g/mol
LogP-0.52
Rot. Bonds5

About 2-amino-4-(2-methylprop-2-enoylamino)butanoic acid

2-amino-4-(2-methylprop-2-enoylamino)butanoic acid (PubChem CID 58271802) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-amino-4-(2-methylprop-2-enoylamino)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(2-methylprop-2-enoylamino)butanoic acid
PubChem CID58271802
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Name2-amino-4-(2-methylprop-2-enoylamino)butanoic acid
SMILESC=C(C)C(=O)NCCC(N)C(=O)O
InChIInChI=1S/C8H14N2O3/c1-5(2)7(11)10-4-3-6(9)8(12)13/h6H,1,3-4,9H2,2H3,(H,10,11)(H,12,13)
InChIKeyQAFCMLYWISQDHC-UHFFFAOYSA-N
XLogP-0.52
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-4-(2-methylprop-2-enoylamino)butanoic 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

Methacrylyl-DL-valine
CID 10130263
N-(2-Methylacryloyl)-L-valine
CID 18649323
N-(t-butyloxycarbonyl-aminopropyl)methacrylamide
CID 89350608
3-Carboxypropyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 17865166
2-(2-Methylprop-2-enoylamino)pentanoic acid
CID 18798150
4-[(2-Methylacryloyl)amino]butanoic acid
CID 18798151
2-[Bis(carboxymethyl)amino]-4-(2-methylprop-2-enoylamino)butanoic acid
CID 20633846
4-Amino-2-(2-methylprop-2-enoylamino)-4-oxobutanoic acid
CID 22149447
1-Carboxyethyl-dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium
CID 22413879
(2S)-4-amino-2-(2-methylprop-2-enoylamino)-4-oxobutanoic acid
CID 23571780
2-(Methacryloylamino)butanoic acid
CID 45122308
(2S)-2-(2-methylprop-2-enoylamino)pentanoic acid
CID 53914558

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-methylprop-2-enoylamino)butanoic acid?
The IUPAC name of 2-amino-4-(2-methylprop-2-enoylamino)butanoic acid (CID 58271802) is 2-amino-4-(2-methylprop-2-enoylamino)butanoic acid.
What is the SMILES notation for 2-amino-4-(2-methylprop-2-enoylamino)butanoic acid?
The canonical SMILES for 2-amino-4-(2-methylprop-2-enoylamino)butanoic acid is C=C(C)C(=O)NCCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-(2-methylprop-2-enoylamino)butanoic acid?
The InChIKey is QAFCMLYWISQDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3/c1-5(2)7(11)10-4-3-6(9)8(12)13/h6H,1,3-4,9H2,2H3,(H,10,11)(H,12,13).
What are the key properties of 2-amino-4-(2-methylprop-2-enoylamino)butanoic acid?
2-amino-4-(2-methylprop-2-enoylamino)butanoic acid has a molecular weight of 186.21 g/mol, XLogP of -0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-methylprop-2-enoylamino)butanoic acid is sourced from PubChem (CID 58271802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).