acetyl chloride;2-[(2-methylbenzoyl)amino]-3-phenylpropanoic acid

C19H20ClNO4 — CID 174997492

IUPACacetyl chloride;2-[(2-methylbenzoyl)amino]-3-phenylpropanoic acid
SMILESCC(=O)Cl.Cc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H17NO3.C2H3ClO/c1-12-7-5-6-10-14(12)16(19)18-15(17(20)21)11-13-8-3-2-4-9-13;1-2(3)4/h2-10,15H,11H2,1H3,(H,18,19)(H,20,21);1H3
InChIKeyFFJUFPXYJISDTE-UHFFFAOYSA-N
MW361.83 g/mol
LogP3.19
Rot. Bonds5

About acetyl chloride;2-[(2-methylbenzoyl)amino]-3-phenylpropanoic acid

acetyl chloride;2-[(2-methylbenzoyl)amino]-3-phenylpropanoic acid (PubChem CID 174997492) has the molecular formula C19H20ClNO4 and a molecular weight of 361.83 g/mol. Its IUPAC name is acetyl chloride;2-[(2-methylbenzoyl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Nameacetyl chloride;2-[(2-methylbenzoyl)amino]-3-phenylpropanoic acid
PubChem CID174997492
Molecular FormulaC19H20ClNO4
Molecular Weight361.83 g/mol
Exact Mass361.11
IUPAC Nameacetyl chloride;2-[(2-methylbenzoyl)amino]-3-phenylpropanoic acid
SMILESCC(=O)Cl.Cc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H17NO3.C2H3ClO/c1-12-7-5-6-10-14(12)16(19)18-15(17(20)21)11-13-8-3-2-4-9-13;1-2(3)4/h2-10,15H,11H2,1H3,(H,18,19)(H,20,21);1H3
InChIKeyFFJUFPXYJISDTE-UHFFFAOYSA-N
XLogP3.19
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,3-dimethylbenzoyl)amino]-3-phenylpropanoic acid
CID 16786218
methyl 2-[(2-methylbenzoyl)amino]-3-phenylpropanoate
CID 3350942
2-[(2-methylbenzoyl)amino]-3-pyridin-3-ylpropanoic acid
CID 166310358
(2S)-2-[(2-methylbenzoyl)amino]butanedioic acid
CID 15342112
2-[[(1R)-1-carboxy-2-phenylethyl]carbamoyl]benzoic acid
CID 149148944
2-[(2-methylbenzoyl)amino]-3-sulfopropanoic acid
CID 46203444
(2R)-2-[(2,5-dimethylfuran-3-carbonyl)amino]-3-phenylpropanoic acid
CID 801853
ethyl 2-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 43877551
N-[1-(2,4-dichloroanilino)-1-oxo-3-phenylpropan-2-yl]-2-methylbenzamide
CID 42725023
(2R)-3-(1H-imidazol-5-yl)-2-[(2-methylbenzoyl)amino]propanoic acid
CID 30047772
(2R)-2-[(2-benzamidobenzoyl)amino]-3-phenylpropanoic acid
CID 1366278
(2S)-2-[(3-methylfuran-2-carbonyl)amino]-3-phenylpropanoic acid
CID 30049147

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;2-[(2-methylbenzoyl)amino]-3-phenylpropanoic acid?
The IUPAC name of acetyl chloride;2-[(2-methylbenzoyl)amino]-3-phenylpropanoic acid (CID 174997492) is acetyl chloride;2-[(2-methylbenzoyl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for acetyl chloride;2-[(2-methylbenzoyl)amino]-3-phenylpropanoic acid?
The canonical SMILES for acetyl chloride;2-[(2-methylbenzoyl)amino]-3-phenylpropanoic acid is CC(=O)Cl.Cc1ccccc1C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of acetyl chloride;2-[(2-methylbenzoyl)amino]-3-phenylpropanoic acid?
The InChIKey is FFJUFPXYJISDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3.C2H3ClO/c1-12-7-5-6-10-14(12)16(19)18-15(17(20)21)11-13-8-3-2-4-9-13;1-2(3)4/h2-10,15H,11H2,1H3,(H,18,19)(H,20,21);1H3.
What are the key properties of acetyl chloride;2-[(2-methylbenzoyl)amino]-3-phenylpropanoic acid?
acetyl chloride;2-[(2-methylbenzoyl)amino]-3-phenylpropanoic acid has a molecular weight of 361.83 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;2-[(2-methylbenzoyl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 174997492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).