(3R)-3-(benzylamino)-4-(4-chlorophenyl)butanoic acid

C17H18ClNO2 — CID 69226473

IUPAC(3R)-3-(benzylamino)-4-(4-chlorophenyl)butanoic acid
SMILESO=C(O)C[C@@H](Cc1ccc(Cl)cc1)NCc1ccccc1
InChIInChI=1S/C17H18ClNO2/c18-15-8-6-13(7-9-15)10-16(11-17(20)21)19-12-14-4-2-1-3-5-14/h1-9,16,19H,10-12H2,(H,20,21)/t16-/m1/s1
InChIKeyRZRZQPFAKDXFQE-MRXNPFEDSA-N
MW303.79 g/mol
LogP3.52
Rot. Bonds7

About (3R)-3-(benzylamino)-4-(4-chlorophenyl)butanoic acid

(3R)-3-(benzylamino)-4-(4-chlorophenyl)butanoic acid (PubChem CID 69226473) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is (3R)-3-(benzylamino)-4-(4-chlorophenyl)butanoic acid.

Molecular Properties

Compound Name(3R)-3-(benzylamino)-4-(4-chlorophenyl)butanoic acid
PubChem CID69226473
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name(3R)-3-(benzylamino)-4-(4-chlorophenyl)butanoic acid
SMILESO=C(O)C[C@@H](Cc1ccc(Cl)cc1)NCc1ccccc1
InChIInChI=1S/C17H18ClNO2/c18-15-8-6-13(7-9-15)10-16(11-17(20)21)19-12-14-4-2-1-3-5-14/h1-9,16,19H,10-12H2,(H,20,21)/t16-/m1/s1
InChIKeyRZRZQPFAKDXFQE-MRXNPFEDSA-N
XLogP3.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-(benzylamino)-4-(4-fluorophenyl)butanoic acid
CID 69228674
4-(4-chlorophenyl)-3-(ethylamino)butanoic acid
CID 82350545
(3S)-4-(4-chlorophenyl)-3-[[2-(2-chlorophenyl)acetyl]amino]butanoic acid
CID 53341193
(3S)-4-(4-chlorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]butanoic acid
CID 53341147
(3S)-4-(4-chlorophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid
CID 67361324
4-(4-chlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 167728511
4-[[4-(2-methylpropyl)phenyl]methylamino]-5-phenylpentanoic acid
CID 120511992
(3S)-4-phenyl-3-(prop-2-enylamino)butanoic acid
CID 95959100
4-[(3-chlorophenyl)methylamino]-5-phenylpentanoic acid
CID 120511853
4-[(4-bromophenyl)methylamino]-5-phenylpentanoic acid
CID 120512028
4-(4-chlorophenyl)-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid
CID 67362415
4-(4-chlorophenyl)-3-(cyclohexylamino)butanoic acid
CID 82350551

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(benzylamino)-4-(4-chlorophenyl)butanoic acid?
The IUPAC name of (3R)-3-(benzylamino)-4-(4-chlorophenyl)butanoic acid (CID 69226473) is (3R)-3-(benzylamino)-4-(4-chlorophenyl)butanoic acid.
What is the SMILES notation for (3R)-3-(benzylamino)-4-(4-chlorophenyl)butanoic acid?
The canonical SMILES for (3R)-3-(benzylamino)-4-(4-chlorophenyl)butanoic acid is O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NCc1ccccc1.
What is the InChIKey of (3R)-3-(benzylamino)-4-(4-chlorophenyl)butanoic acid?
The InChIKey is RZRZQPFAKDXFQE-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H18ClNO2/c18-15-8-6-13(7-9-15)10-16(11-17(20)21)19-12-14-4-2-1-3-5-14/h1-9,16,19H,10-12H2,(H,20,21)/t16-/m1/s1.
What are the key properties of (3R)-3-(benzylamino)-4-(4-chlorophenyl)butanoic acid?
(3R)-3-(benzylamino)-4-(4-chlorophenyl)butanoic acid has a molecular weight of 303.79 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(benzylamino)-4-(4-chlorophenyl)butanoic acid is sourced from PubChem (CID 69226473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).