(2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid

C12H17NO2S — CID 3246108

IUPAC(2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid
SMILESCC(C)(SCc1ccccc1)[C@H](N)C(=O)O
InChIInChI=1S/C12H17NO2S/c1-12(2,10(13)11(14)15)16-8-9-6-4-3-5-7-9/h3-7,10H,8,13H2,1-2H3,(H,14,15)/t10-/m1/s1
InChIKeyYPZAXRYHYTVHPA-SNVBAGLBSA-N
MW239.34 g/mol
LogP2.11
Rot. Bonds5

About (2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid

(2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid (PubChem CID 3246108) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is (2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid
PubChem CID3246108
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name(2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid
SMILESCC(C)(SCc1ccccc1)[C@H](N)C(=O)O
InChIInChI=1S/C12H17NO2S/c1-12(2,10(13)11(14)15)16-8-9-6-4-3-5-7-9/h3-7,10H,8,13H2,1-2H3,(H,14,15)/t10-/m1/s1
InChIKeyYPZAXRYHYTVHPA-SNVBAGLBSA-N
XLogP2.11
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic 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

(2S)-2-amino-3-[(4-bromophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443175
(2S)-2-amino-3-benzylsulfanyl-3-methyl-N-propan-2-ylbutanamide
CID 22841627
(2R)-2-amino-3-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanoic acid
CID 106442601
(2S)-2-amino-3-[(4-methoxycarbonylphenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443336
(2S)-2-amino-3-methyl-3-(thiophen-3-ylmethylsulfanyl)butanoic acid
CID 106443253
(2R)-2-amino-3-(furan-2-ylmethylsulfanyl)-3-methylbutanoic acid
CID 106442450
3-benzylsulfanyl-2-formamido-3-methylbutanoic acid
CID 10084337
ethyl 4-benzylsulfanyl-3-hydroxy-4-methylpentanoate
CID 10684320
(2S)-2-amino-3-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]butanoic acid
CID 106443200
(2R)-2-amino-3-[(2,3-dichlorophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 114189189
ethyl 4-benzylsulfanyl-3-hydroxy-2,2,4-trimethylpentanoate
CID 10852469
(2S)-2-amino-3-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]butanoic acid
CID 106443701

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid?
The IUPAC name of (2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid (CID 3246108) is (2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid is CC(C)(SCc1ccccc1)[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid?
The InChIKey is YPZAXRYHYTVHPA-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-12(2,10(13)11(14)15)16-8-9-6-4-3-5-7-9/h3-7,10H,8,13H2,1-2H3,(H,14,15)/t10-/m1/s1.
What are the key properties of (2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid?
(2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid has a molecular weight of 239.34 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 3246108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).