(3R)-4-amino-3-[4-chloro-2-(2-phenylethenyl)phenyl]butanoic acid

C18H18ClNO2 — CID 90963604

IUPAC(3R)-4-amino-3-[4-chloro-2-(2-phenylethenyl)phenyl]butanoic acid
SMILESNC[C@H](CC(=O)O)c1ccc(Cl)cc1C=Cc1ccccc1
InChIInChI=1S/C18H18ClNO2/c19-16-8-9-17(15(12-20)11-18(21)22)14(10-16)7-6-13-4-2-1-3-5-13/h1-10,15H,11-12,20H2,(H,21,22)/t15-/m0/s1
InChIKeySVWIEWSKASVASQ-HNNXBMFYSA-N
MW315.80 g/mol
LogP4.03
Rot. Bonds6

About (3R)-4-amino-3-[4-chloro-2-(2-phenylethenyl)phenyl]butanoic acid

(3R)-4-amino-3-[4-chloro-2-(2-phenylethenyl)phenyl]butanoic acid (PubChem CID 90963604) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is (3R)-4-amino-3-[4-chloro-2-(2-phenylethenyl)phenyl]butanoic acid.

Molecular Properties

Compound Name(3R)-4-amino-3-[4-chloro-2-(2-phenylethenyl)phenyl]butanoic acid
PubChem CID90963604
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Name(3R)-4-amino-3-[4-chloro-2-(2-phenylethenyl)phenyl]butanoic acid
SMILESNC[C@H](CC(=O)O)c1ccc(Cl)cc1C=Cc1ccccc1
InChIInChI=1S/C18H18ClNO2/c19-16-8-9-17(15(12-20)11-18(21)22)14(10-16)7-6-13-4-2-1-3-5-13/h1-10,15H,11-12,20H2,(H,21,22)/t15-/m0/s1
InChIKeySVWIEWSKASVASQ-HNNXBMFYSA-N
XLogP4.03
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[4-chloro-2-(2-phenylethenyl)anilino]butanoic acid;hydrochloride
CID 66724785
4-chloro-2-[(E)-2-phenylethenyl]benzamide
CID 10106537
(3R)-4-amino-3-(2-fluorophenyl)butanoic acid
CID 55275306
3-(4-chloro-2-methylphenyl)pentanedioic acid
CID 66759290
ethyl 3-hydroxy-3-[4-methyl-2-(2-phenylethenyl)phenyl]propanoate
CID 126969787
4-amino-3-(4-bromo-2-fluorophenyl)butanoic acid
CID 84714296
2,4-dichloro-1-(2-phenylethenyl)benzene
CID 66779322
4-amino-3-(2-methylfuran-3-yl)butanoic acid
CID 82601605
4-amino-3-(2-tert-butylphenyl)butanoic acid
CID 84797586
(3R)-3-(2,4-dichlorophenyl)-5-methoxy-5-oxopentanoic acid
CID 102173737
(Z)-3-[4-chloro-2-[(E)-2-phenylethenyl]anilino]-1,3-diphenylprop-2-en-1-one
CID 135072365
3-(2,4-dichlorophenyl)-3-triphenylgermylpropanoic acid
CID 15180323

Frequently Asked Questions

What is the IUPAC name of (3R)-4-amino-3-[4-chloro-2-(2-phenylethenyl)phenyl]butanoic acid?
The IUPAC name of (3R)-4-amino-3-[4-chloro-2-(2-phenylethenyl)phenyl]butanoic acid (CID 90963604) is (3R)-4-amino-3-[4-chloro-2-(2-phenylethenyl)phenyl]butanoic acid.
What is the SMILES notation for (3R)-4-amino-3-[4-chloro-2-(2-phenylethenyl)phenyl]butanoic acid?
The canonical SMILES for (3R)-4-amino-3-[4-chloro-2-(2-phenylethenyl)phenyl]butanoic acid is NC[C@H](CC(=O)O)c1ccc(Cl)cc1C=Cc1ccccc1.
What is the InChIKey of (3R)-4-amino-3-[4-chloro-2-(2-phenylethenyl)phenyl]butanoic acid?
The InChIKey is SVWIEWSKASVASQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18ClNO2/c19-16-8-9-17(15(12-20)11-18(21)22)14(10-16)7-6-13-4-2-1-3-5-13/h1-10,15H,11-12,20H2,(H,21,22)/t15-/m0/s1.
What are the key properties of (3R)-4-amino-3-[4-chloro-2-(2-phenylethenyl)phenyl]butanoic acid?
(3R)-4-amino-3-[4-chloro-2-(2-phenylethenyl)phenyl]butanoic acid has a molecular weight of 315.80 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-amino-3-[4-chloro-2-(2-phenylethenyl)phenyl]butanoic acid is sourced from PubChem (CID 90963604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).