(2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3-phenylpropanoic acid

C18H20ClNO2 — CID 122037636

IUPAC(2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3-phenylpropanoic acid
SMILESCC(Cc1ccc(Cl)cc1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H20ClNO2/c1-13(11-15-7-9-16(19)10-8-15)20-17(18(21)22)12-14-5-3-2-4-6-14/h2-10,13,17,20H,11-12H2,1H3,(H,21,22)/t13?,17-/m0/s1
InChIKeyYUQVKKBRRAVDRZ-RUINGEJQSA-N
MW317.82 g/mol
LogP3.56
Rot. Bonds7

About (2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3-phenylpropanoic acid

(2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3-phenylpropanoic acid (PubChem CID 122037636) has the molecular formula C18H20ClNO2 and a molecular weight of 317.82 g/mol. Its IUPAC name is (2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3-phenylpropanoic acid
PubChem CID122037636
Molecular FormulaC18H20ClNO2
Molecular Weight317.82 g/mol
Exact Mass317.12
IUPAC Name(2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3-phenylpropanoic acid
SMILESCC(Cc1ccc(Cl)cc1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C18H20ClNO2/c1-13(11-15-7-9-16(19)10-8-15)20-17(18(21)22)12-14-5-3-2-4-6-14/h2-10,13,17,20H,11-12H2,1H3,(H,21,22)/t13?,17-/m0/s1
InChIKeyYUQVKKBRRAVDRZ-RUINGEJQSA-N
XLogP3.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-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

2-[1-(4-chlorophenyl)propan-2-ylamino]propanoic acid
CID 66173510
(2S)-2-(5-methylhexan-2-ylamino)-3-phenylpropanoic acid
CID 122037626
2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid
CID 155261941
2-(1-phenylpropan-2-ylamino)hexanoic acid
CID 103250487
3-(4-hydroxyphenyl)-2-(4-methylpentan-2-ylamino)propanoic acid
CID 114284796
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)propanoic acid
CID 175869880
2-(tert-butylamino)-3-(4-chlorophenyl)propanoic acid
CID 59385300
(2R)-2-(1-cyclopentylpropan-2-ylamino)-3-phenylpropanoic acid
CID 122037865
(2S)-2-(6-methylhept-5-en-2-ylamino)-3-phenylpropanoic acid
CID 122037703
2-methyl-3-(1-phenylpropan-2-ylamino)butanoic acid
CID 79398614
(2S)-3-phenyl-2-[4-[4-(trifluoromethyl)phenyl]butan-2-ylamino]propanoic acid
CID 122037540
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3-phenylpropanoic acid (CID 122037636) is (2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3-phenylpropanoic acid is CC(Cc1ccc(Cl)cc1)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3-phenylpropanoic acid?
The InChIKey is YUQVKKBRRAVDRZ-RUINGEJQSA-N. The full InChI is InChI=1S/C18H20ClNO2/c1-13(11-15-7-9-16(19)10-8-15)20-17(18(21)22)12-14-5-3-2-4-6-14/h2-10,13,17,20H,11-12H2,1H3,(H,21,22)/t13?,17-/m0/s1.
What are the key properties of (2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3-phenylpropanoic acid?
(2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3-phenylpropanoic acid has a molecular weight of 317.82 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 122037636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).