(2R,3S)-3-(2-chlorophenyl)-2-hydroxy-3-[(4-propan-2-ylbenzoyl)amino]propanoic acid

C19H20ClNO4 — CID 66658179

IUPAC(2R,3S)-3-(2-chlorophenyl)-2-hydroxy-3-[(4-propan-2-ylbenzoyl)amino]propanoic acid
SMILESCC(C)c1ccc(C(=O)N[C@@H](c2ccccc2Cl)[C@@H](O)C(=O)O)cc1
InChIInChI=1S/C19H20ClNO4/c1-11(2)12-7-9-13(10-8-12)18(23)21-16(17(22)19(24)25)14-5-3-4-6-15(14)20/h3-11,16-17,22H,1-2H3,(H,21,23)(H,24,25)/t16-,17+/m0/s1
InChIKeyADWYBSOOCGYHDN-DLBZAZTESA-N
MW361.83 g/mol
LogP3.38
Rot. Bonds6

About (2R,3S)-3-(2-chlorophenyl)-2-hydroxy-3-[(4-propan-2-ylbenzoyl)amino]propanoic acid

(2R,3S)-3-(2-chlorophenyl)-2-hydroxy-3-[(4-propan-2-ylbenzoyl)amino]propanoic acid (PubChem CID 66658179) has the molecular formula C19H20ClNO4 and a molecular weight of 361.83 g/mol. Its IUPAC name is (2R,3S)-3-(2-chlorophenyl)-2-hydroxy-3-[(4-propan-2-ylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-(2-chlorophenyl)-2-hydroxy-3-[(4-propan-2-ylbenzoyl)amino]propanoic acid
PubChem CID66658179
Molecular FormulaC19H20ClNO4
Molecular Weight361.83 g/mol
Exact Mass361.11
IUPAC Name(2R,3S)-3-(2-chlorophenyl)-2-hydroxy-3-[(4-propan-2-ylbenzoyl)amino]propanoic acid
SMILESCC(C)c1ccc(C(=O)N[C@@H](c2ccccc2Cl)[C@@H](O)C(=O)O)cc1
InChIInChI=1S/C19H20ClNO4/c1-11(2)12-7-9-13(10-8-12)18(23)21-16(17(22)19(24)25)14-5-3-4-6-15(14)20/h3-11,16-17,22H,1-2H3,(H,21,23)(H,24,25)/t16-,17+/m0/s1
InChIKeyADWYBSOOCGYHDN-DLBZAZTESA-N
XLogP3.38
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3S)-3-acetamido-3-(2-chlorophenyl)-2-hydroxypropanoic acid
CID 68917619
3-benzamido-2-hydroxy-3-phenylpropanoic acid;hydrochloride
CID 175045736
2-[(4-propan-2-ylbenzoyl)amino]propanoic acid
CID 16769025
4-chloro-N-[(1S)-2-methyl-1-phenylpropyl]benzamide
CID 9050596
(2R)-2-[(4-aminobenzoyl)amino]-2-(2-chlorophenyl)acetic acid
CID 107315149
N-(2-chloro-1-phenylethyl)-4-propan-2-ylbenzamide
CID 114300182
N-(1-phenylpropyl)-4-propan-2-ylbenzamide
CID 17327920
4-(chloromethyl)-N-[(1S)-1-(2-chlorophenyl)ethyl]benzamide
CID 81377370
4-acetamido-N-[(1R)-1-(2-chlorophenyl)ethyl]benzamide
CID 27769015
N-[(1S,2R)-2-hydroxy-1-phenylpropyl]benzamide
CID 6934600
4-amino-N-[1-(4-chlorophenyl)-2-methylpropyl]benzamide
CID 43704007
N-[1-(2-chlorophenyl)ethyl]-4-methylsulfinylbenzamide
CID 51185029

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(2-chlorophenyl)-2-hydroxy-3-[(4-propan-2-ylbenzoyl)amino]propanoic acid?
The IUPAC name of (2R,3S)-3-(2-chlorophenyl)-2-hydroxy-3-[(4-propan-2-ylbenzoyl)amino]propanoic acid (CID 66658179) is (2R,3S)-3-(2-chlorophenyl)-2-hydroxy-3-[(4-propan-2-ylbenzoyl)amino]propanoic acid.
What is the SMILES notation for (2R,3S)-3-(2-chlorophenyl)-2-hydroxy-3-[(4-propan-2-ylbenzoyl)amino]propanoic acid?
The canonical SMILES for (2R,3S)-3-(2-chlorophenyl)-2-hydroxy-3-[(4-propan-2-ylbenzoyl)amino]propanoic acid is CC(C)c1ccc(C(=O)N[C@@H](c2ccccc2Cl)[C@@H](O)C(=O)O)cc1.
What is the InChIKey of (2R,3S)-3-(2-chlorophenyl)-2-hydroxy-3-[(4-propan-2-ylbenzoyl)amino]propanoic acid?
The InChIKey is ADWYBSOOCGYHDN-DLBZAZTESA-N. The full InChI is InChI=1S/C19H20ClNO4/c1-11(2)12-7-9-13(10-8-12)18(23)21-16(17(22)19(24)25)14-5-3-4-6-15(14)20/h3-11,16-17,22H,1-2H3,(H,21,23)(H,24,25)/t16-,17+/m0/s1.
What are the key properties of (2R,3S)-3-(2-chlorophenyl)-2-hydroxy-3-[(4-propan-2-ylbenzoyl)amino]propanoic acid?
(2R,3S)-3-(2-chlorophenyl)-2-hydroxy-3-[(4-propan-2-ylbenzoyl)amino]propanoic acid has a molecular weight of 361.83 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(2-chlorophenyl)-2-hydroxy-3-[(4-propan-2-ylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 66658179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).