2-[carbonochloridoyl(methyl)amino]-3-phenylpropanoic acid

C11H12ClNO3 — CID 154004166

IUPAC2-[carbonochloridoyl(methyl)amino]-3-phenylpropanoic acid
SMILESCN(C(=O)Cl)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H12ClNO3/c1-13(11(12)16)9(10(14)15)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,14,15)
InChIKeyOJPJTDLZGLTHNT-UHFFFAOYSA-N
MW241.67 g/mol
LogP1.97
Rot. Bonds4

About 2-[carbonochloridoyl(methyl)amino]-3-phenylpropanoic acid

2-[carbonochloridoyl(methyl)amino]-3-phenylpropanoic acid (PubChem CID 154004166) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is 2-[carbonochloridoyl(methyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[carbonochloridoyl(methyl)amino]-3-phenylpropanoic acid
PubChem CID154004166
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name2-[carbonochloridoyl(methyl)amino]-3-phenylpropanoic acid
SMILESCN(C(=O)Cl)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H12ClNO3/c1-13(11(12)16)9(10(14)15)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,14,15)
InChIKeyOJPJTDLZGLTHNT-UHFFFAOYSA-N
XLogP1.97
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 2-[carbonochloridoyl(methyl)amino]-3-phenylpropanoic 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

N-methyl-N-[(2S)-1-phenylpropan-2-yl]carbamoyl chloride
CID 167430953
(2S)-2-[chloromethyl(methyl)amino]-3-phenylpropanoic acid
CID 54255696
(2S)-2-[methyl(prop-2-enoyl)amino]-3-phenylpropanoic acid
CID 141058910
2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
(2R)-2-[benzyl(methyl)amino]-3-phenylpropanoic acid
CID 825996
2-[acetyl(benzyl)amino]-3-phenylpropanoic acid
CID 15325398
(2R)-2-[acetyl(chloro)amino]-3-phenylpropanoic acid
CID 142648792
CID 160513351
CID 160513351
(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-phenylpropanoic acid
CID 18663513
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
(3S)-3-amino-4-[[(1S)-1-carboxy-2-phenylethyl]-methylamino]-4-oxobutanoic acid
CID 22807550
(2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid
CID 156761837

Frequently Asked Questions

What is the IUPAC name of 2-[carbonochloridoyl(methyl)amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[carbonochloridoyl(methyl)amino]-3-phenylpropanoic acid (CID 154004166) is 2-[carbonochloridoyl(methyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[carbonochloridoyl(methyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[carbonochloridoyl(methyl)amino]-3-phenylpropanoic acid is CN(C(=O)Cl)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[carbonochloridoyl(methyl)amino]-3-phenylpropanoic acid?
The InChIKey is OJPJTDLZGLTHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-13(11(12)16)9(10(14)15)7-8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,14,15).
What are the key properties of 2-[carbonochloridoyl(methyl)amino]-3-phenylpropanoic acid?
2-[carbonochloridoyl(methyl)amino]-3-phenylpropanoic acid has a molecular weight of 241.67 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carbonochloridoyl(methyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 154004166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).