2-[(3-chlorobenzoyl)-(2-phenylethyl)amino]acetic acid

C17H16ClNO3 — CID 99819195

IUPAC2-[(3-chlorobenzoyl)-(2-phenylethyl)amino]acetic acid
SMILESO=C(O)CN(CCc1ccccc1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C17H16ClNO3/c18-15-8-4-7-14(11-15)17(22)19(12-16(20)21)10-9-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H,20,21)
InChIKeyHTEMDDHBXAPUJF-UHFFFAOYSA-N
MW317.77 g/mol
LogP3.11
Rot. Bonds6

About 2-[(3-chlorobenzoyl)-(2-phenylethyl)amino]acetic acid

2-[(3-chlorobenzoyl)-(2-phenylethyl)amino]acetic acid (PubChem CID 99819195) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is 2-[(3-chlorobenzoyl)-(2-phenylethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-chlorobenzoyl)-(2-phenylethyl)amino]acetic acid
PubChem CID99819195
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Name2-[(3-chlorobenzoyl)-(2-phenylethyl)amino]acetic acid
SMILESO=C(O)CN(CCc1ccccc1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C17H16ClNO3/c18-15-8-4-7-14(11-15)17(22)19(12-16(20)21)10-9-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H,20,21)
InChIKeyHTEMDDHBXAPUJF-UHFFFAOYSA-N
XLogP3.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chlorobenzoyl)-ethylamino]acetic acid
CID 61021485
N-benzyl-3-chloro-N-propylbenzamide
CID 71026265
2-[[(2S)-2-benzyl-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(3-chlorophenyl)ethyl]amino]acetic acid
CID 124966212
2-[2-phenylethyl-(3,4,5-trimethoxybenzoyl)amino]acetic acid
CID 100592353
2-[benzyl-(3-fluorobenzoyl)amino]acetic acid
CID 84583368
3-chloro-N,N-dipropylbenzamide
CID 669182
2-[[2-[(3-fluorophenyl)methyl]pyridine-4-carbonyl]-(2-phenylethyl)amino]acetic acid
CID 110165390
2-[(4-ethyl-3-methylsulfonylbenzoyl)-(2-phenylethyl)amino]acetic acid
CID 120540574
2-[(2,3-dimethylbenzoyl)-(2-phenylethyl)amino]acetic acid
CID 119347338
2-[(4-ethoxybenzoyl)-(2-phenylethyl)amino]acetic acid
CID 119347170
2-[[4-(acetamidomethyl)benzoyl]-(2-phenylethyl)amino]acetic acid
CID 119347576
3-[(3-chlorobenzoyl)-[2-(dimethylamino)ethyl]amino]propanoic acid
CID 82325352

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorobenzoyl)-(2-phenylethyl)amino]acetic acid?
The IUPAC name of 2-[(3-chlorobenzoyl)-(2-phenylethyl)amino]acetic acid (CID 99819195) is 2-[(3-chlorobenzoyl)-(2-phenylethyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-chlorobenzoyl)-(2-phenylethyl)amino]acetic acid?
The canonical SMILES for 2-[(3-chlorobenzoyl)-(2-phenylethyl)amino]acetic acid is O=C(O)CN(CCc1ccccc1)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorobenzoyl)-(2-phenylethyl)amino]acetic acid?
The InChIKey is HTEMDDHBXAPUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3/c18-15-8-4-7-14(11-15)17(22)19(12-16(20)21)10-9-13-5-2-1-3-6-13/h1-8,11H,9-10,12H2,(H,20,21).
What are the key properties of 2-[(3-chlorobenzoyl)-(2-phenylethyl)amino]acetic acid?
2-[(3-chlorobenzoyl)-(2-phenylethyl)amino]acetic acid has a molecular weight of 317.77 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorobenzoyl)-(2-phenylethyl)amino]acetic acid is sourced from PubChem (CID 99819195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).