(2R)-2-(2-benzylsulfanylethylamino)-3-phenylpropanoic acid

C18H21NO2S — CID 122037855

IUPAC(2R)-2-(2-benzylsulfanylethylamino)-3-phenylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)NCCSCc1ccccc1
InChIInChI=1S/C18H21NO2S/c20-18(21)17(13-15-7-3-1-4-8-15)19-11-12-22-14-16-9-5-2-6-10-16/h1-10,17,19H,11-14H2,(H,20,21)/t17-/m1/s1
InChIKeyPERKGNFQSFQTKS-QGZVFWFLSA-N
MW315.44 g/mol
LogP3.21
Rot. Bonds9

About (2R)-2-(2-benzylsulfanylethylamino)-3-phenylpropanoic acid

(2R)-2-(2-benzylsulfanylethylamino)-3-phenylpropanoic acid (PubChem CID 122037855) has the molecular formula C18H21NO2S and a molecular weight of 315.44 g/mol. Its IUPAC name is (2R)-2-(2-benzylsulfanylethylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(2-benzylsulfanylethylamino)-3-phenylpropanoic acid
PubChem CID122037855
Molecular FormulaC18H21NO2S
Molecular Weight315.44 g/mol
Exact Mass315.13
IUPAC Name(2R)-2-(2-benzylsulfanylethylamino)-3-phenylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)NCCSCc1ccccc1
InChIInChI=1S/C18H21NO2S/c20-18(21)17(13-15-7-3-1-4-8-15)19-11-12-22-14-16-9-5-2-6-10-16/h1-10,17,19H,11-14H2,(H,20,21)/t17-/m1/s1
InChIKeyPERKGNFQSFQTKS-QGZVFWFLSA-N
XLogP3.21
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-2-(2-benzylsulfanylethylamino)-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-(2-benzylsulfanylethylamino)propanoic acid
CID 46706960
(2S)-2-(ethylsulfanylmethylamino)-3-phenylpropanoic acid
CID 67703263
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
2-(pentylamino)-3-phenylpropanoic acid;hydrate
CID 175282297
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
(2S)-2-(3-oxopent-4-enylamino)-3-phenylpropanoic acid
CID 57269541
(2R)-3-phenyl-2-(phosphanylamino)propanoic acid
CID 70012014
2-[2-(2-methoxyethoxy)ethylamino]-3-phenylpropanoic acid
CID 67284187
(2S,3S)-2-(3-benzylsulfanylpropylamino)-3-methylpentanoic acid
CID 10827727
(2R)-2-(benzylamino)-3-(4-phenylphenyl)propanoic acid
CID 121475383
(2S)-2-(but-2-ynylamino)-3-phenylpropanoic acid
CID 101045533
(2S)-2-(isocyanomethylamino)-3-phenylpropanoic acid
CID 145089599

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-benzylsulfanylethylamino)-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-(2-benzylsulfanylethylamino)-3-phenylpropanoic acid (CID 122037855) is (2R)-2-(2-benzylsulfanylethylamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-(2-benzylsulfanylethylamino)-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-(2-benzylsulfanylethylamino)-3-phenylpropanoic acid is O=C(O)[C@@H](Cc1ccccc1)NCCSCc1ccccc1.
What is the InChIKey of (2R)-2-(2-benzylsulfanylethylamino)-3-phenylpropanoic acid?
The InChIKey is PERKGNFQSFQTKS-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H21NO2S/c20-18(21)17(13-15-7-3-1-4-8-15)19-11-12-22-14-16-9-5-2-6-10-16/h1-10,17,19H,11-14H2,(H,20,21)/t17-/m1/s1.
What are the key properties of (2R)-2-(2-benzylsulfanylethylamino)-3-phenylpropanoic acid?
(2R)-2-(2-benzylsulfanylethylamino)-3-phenylpropanoic acid has a molecular weight of 315.44 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-benzylsulfanylethylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 122037855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).