2-acetamido-3-(2-methylprop-2-enylamino)propanoic acid

C9H16N2O3 — CID 114616873

IUPAC2-acetamido-3-(2-methylprop-2-enylamino)propanoic acid
SMILESC=C(C)CNCC(NC(C)=O)C(=O)O
InChIInChI=1S/C9H16N2O3/c1-6(2)4-10-5-8(9(13)14)11-7(3)12/h8,10H,1,4-5H2,2-3H3,(H,11,12)(H,13,14)
InChIKeyXUACUUNBLXFGRW-UHFFFAOYSA-N
MW200.24 g/mol
LogP-0.26
Rot. Bonds6

About 2-acetamido-3-(2-methylprop-2-enylamino)propanoic acid

2-acetamido-3-(2-methylprop-2-enylamino)propanoic acid (PubChem CID 114616873) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is 2-acetamido-3-(2-methylprop-2-enylamino)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(2-methylprop-2-enylamino)propanoic acid
PubChem CID114616873
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name2-acetamido-3-(2-methylprop-2-enylamino)propanoic acid
SMILESC=C(C)CNCC(NC(C)=O)C(=O)O
InChIInChI=1S/C9H16N2O3/c1-6(2)4-10-5-8(9(13)14)11-7(3)12/h8,10H,1,4-5H2,2-3H3,(H,11,12)(H,13,14)
InChIKeyXUACUUNBLXFGRW-UHFFFAOYSA-N
XLogP-0.26
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-acetamido-3-(2-methylprop-2-enylamino)propanoic 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

2-acetamido-3-(2,2-dimethylpropylamino)propanoic acid
CID 64583872
2-acetamido-3-(2-but-3-enoxyethylamino)propanoic acid
CID 106402035
2-acetamido-3-[[3-(methylamino)-3-oxopropyl]amino]propanoic acid
CID 64581277
2-acetamido-3-[(4-hydroxy-2-methylbutyl)amino]propanoic acid
CID 66107045
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
2-acetamido-3-[(3-methoxy-2-methylpropyl)amino]propanoic acid
CID 64582080
2-acetamido-3-(4,4,4-trifluorobutylamino)propanoic acid
CID 115518169
2-acetamido-3-[(4-ethylphenyl)methylamino]propanoic acid
CID 106899650
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
tris(2-acetamidobutanedioic acid);phosphane
CID 174666186
2-acetamido-3-hydroxypropanoic acid;sulfane
CID 175323357
2-acetamido-3-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]propanoic acid
CID 106247273

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(2-methylprop-2-enylamino)propanoic acid?
The IUPAC name of 2-acetamido-3-(2-methylprop-2-enylamino)propanoic acid (CID 114616873) is 2-acetamido-3-(2-methylprop-2-enylamino)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(2-methylprop-2-enylamino)propanoic acid?
The canonical SMILES for 2-acetamido-3-(2-methylprop-2-enylamino)propanoic acid is C=C(C)CNCC(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-(2-methylprop-2-enylamino)propanoic acid?
The InChIKey is XUACUUNBLXFGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-6(2)4-10-5-8(9(13)14)11-7(3)12/h8,10H,1,4-5H2,2-3H3,(H,11,12)(H,13,14).
What are the key properties of 2-acetamido-3-(2-methylprop-2-enylamino)propanoic acid?
2-acetamido-3-(2-methylprop-2-enylamino)propanoic acid has a molecular weight of 200.24 g/mol, XLogP of -0.26, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(2-methylprop-2-enylamino)propanoic acid is sourced from PubChem (CID 114616873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).