(3S)-3-amino-4-[3-(4-chloro-3-cyanophenyl)phenyl]butanoic acid

C17H15ClN2O2 — CID 175945117

IUPAC(3S)-3-amino-4-[3-(4-chloro-3-cyanophenyl)phenyl]butanoic acid
SMILESN#Cc1cc(-c2cccc(C[C@H](N)CC(=O)O)c2)ccc1Cl
InChIInChI=1S/C17H15ClN2O2/c18-16-5-4-13(8-14(16)10-19)12-3-1-2-11(6-12)7-15(20)9-17(21)22/h1-6,8,15H,7,9,20H2,(H,21,22)/t15-/m0/s1
InChIKeyLRDXHYQLUCBGEN-HNNXBMFYSA-N
MW314.77 g/mol
LogP3.22
Rot. Bonds5

About (3S)-3-amino-4-[3-(4-chloro-3-cyanophenyl)phenyl]butanoic acid

(3S)-3-amino-4-[3-(4-chloro-3-cyanophenyl)phenyl]butanoic acid (PubChem CID 175945117) has the molecular formula C17H15ClN2O2 and a molecular weight of 314.77 g/mol. Its IUPAC name is (3S)-3-amino-4-[3-(4-chloro-3-cyanophenyl)phenyl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[3-(4-chloro-3-cyanophenyl)phenyl]butanoic acid
PubChem CID175945117
Molecular FormulaC17H15ClN2O2
Molecular Weight314.77 g/mol
Exact Mass314.08
IUPAC Name(3S)-3-amino-4-[3-(4-chloro-3-cyanophenyl)phenyl]butanoic acid
SMILESN#Cc1cc(-c2cccc(C[C@H](N)CC(=O)O)c2)ccc1Cl
InChIInChI=1S/C17H15ClN2O2/c18-16-5-4-13(8-14(16)10-19)12-3-1-2-11(6-12)7-15(20)9-17(21)22/h1-6,8,15H,7,9,20H2,(H,21,22)/t15-/m0/s1
InChIKeyLRDXHYQLUCBGEN-HNNXBMFYSA-N
XLogP3.22
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chloro-3-cyanophenyl)benzoic acid
CID 53218380
4-(4-chloro-3-cyanophenyl)benzoic acid
CID 53218381
2-amino-3-[3-(4-chlorophenyl)phenyl]propanoic acid
CID 170879584
2-hydroxy-5-[3-(2-methylpropyl)phenyl]benzonitrile
CID 116546535
2-chloro-6-(4-chloro-3-cyanophenyl)benzoic acid
CID 53227197
(3S)-3-amino-4-naphthalen-2-ylbutanoic acid
CID 2761622
2-[(4-chloro-3-cyanophenyl)sulfonylamino]-3-phenylpropanamide
CID 49456467
2-amino-3-(3-chloro-4-cyanophenyl)propanoic acid;hydrochloride
CID 129164688
3-(4-chloro-3-cyanophenyl)-2-methylbenzoic acid
CID 53227174
3-[3-(2-amino-2-carboxyethyl)phenyl]benzoic acid
CID 45101472
(3R)-3-amino-6-(2-chloro-4-phenylphenyl)heptanoic acid
CID 174690146
5-(3-bromo-5-hydroxyphenyl)-2-chlorobenzonitrile
CID 53221835

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[3-(4-chloro-3-cyanophenyl)phenyl]butanoic acid?
The IUPAC name of (3S)-3-amino-4-[3-(4-chloro-3-cyanophenyl)phenyl]butanoic acid (CID 175945117) is (3S)-3-amino-4-[3-(4-chloro-3-cyanophenyl)phenyl]butanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[3-(4-chloro-3-cyanophenyl)phenyl]butanoic acid?
The canonical SMILES for (3S)-3-amino-4-[3-(4-chloro-3-cyanophenyl)phenyl]butanoic acid is N#Cc1cc(-c2cccc(C[C@H](N)CC(=O)O)c2)ccc1Cl.
What is the InChIKey of (3S)-3-amino-4-[3-(4-chloro-3-cyanophenyl)phenyl]butanoic acid?
The InChIKey is LRDXHYQLUCBGEN-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15ClN2O2/c18-16-5-4-13(8-14(16)10-19)12-3-1-2-11(6-12)7-15(20)9-17(21)22/h1-6,8,15H,7,9,20H2,(H,21,22)/t15-/m0/s1.
What are the key properties of (3S)-3-amino-4-[3-(4-chloro-3-cyanophenyl)phenyl]butanoic acid?
(3S)-3-amino-4-[3-(4-chloro-3-cyanophenyl)phenyl]butanoic acid has a molecular weight of 314.77 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[3-(4-chloro-3-cyanophenyl)phenyl]butanoic acid is sourced from PubChem (CID 175945117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).