(2R)-2-acetamido-3-benzylsulfanyl-2-methylpropanoic acid

C13H17NO3S — CID 91158027

IUPAC(2R)-2-acetamido-3-benzylsulfanyl-2-methylpropanoic acid
SMILESCC(=O)N[C@@](C)(CSCc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO3S/c1-10(15)14-13(2,12(16)17)9-18-8-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,14,15)(H,16,17)/t13-/m0/s1
InChIKeyFISUSBXKXYIDDD-ZDUSSCGKSA-N
MW267.35 g/mol
LogP1.90
Rot. Bonds6

About (2R)-2-acetamido-3-benzylsulfanyl-2-methylpropanoic acid

(2R)-2-acetamido-3-benzylsulfanyl-2-methylpropanoic acid (PubChem CID 91158027) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is (2R)-2-acetamido-3-benzylsulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-benzylsulfanyl-2-methylpropanoic acid
PubChem CID91158027
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name(2R)-2-acetamido-3-benzylsulfanyl-2-methylpropanoic acid
SMILESCC(=O)N[C@@](C)(CSCc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO3S/c1-10(15)14-13(2,12(16)17)9-18-8-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,14,15)(H,16,17)/t13-/m0/s1
InChIKeyFISUSBXKXYIDDD-ZDUSSCGKSA-N
XLogP1.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Benzylmercapturic acid
CID 107816
(R)-3-(4-iodobenzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 9803222
(R)-3-(4-fluorobenzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 44581551
(R)-2-((S)-3-mercapto-2-methylpropanamido)-3-(4-methylbenzylthio)propanoic acid
CID 44581554
(R)-3-(4-ethylbenzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 44581584
(R)-2-((S)-3-mercapto-2-methylpropanamido)-3-(4-propylbenzylthio)propanoic acid
CID 44581585
3-Benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 294895
(S)-3-Benzylsulfanyl-2-((S)-3-mercapto-2-methyl-propionylamino)-propionic acid
CID 10041286
(R)-3-(benzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 10448308
methyl (2S)-2-acetamido-3-benzylsulfanylpropanoate
CID 70682639
2,2-Bis((benzylthio)methyl)glycine
CID 310026
N-Acetyl-S-benzylcysteine
CID 561045

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-benzylsulfanyl-2-methylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-benzylsulfanyl-2-methylpropanoic acid (CID 91158027) is (2R)-2-acetamido-3-benzylsulfanyl-2-methylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-benzylsulfanyl-2-methylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-benzylsulfanyl-2-methylpropanoic acid is CC(=O)N[C@@](C)(CSCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-benzylsulfanyl-2-methylpropanoic acid?
The InChIKey is FISUSBXKXYIDDD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-10(15)14-13(2,12(16)17)9-18-8-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,14,15)(H,16,17)/t13-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-benzylsulfanyl-2-methylpropanoic acid?
(2R)-2-acetamido-3-benzylsulfanyl-2-methylpropanoic acid has a molecular weight of 267.35 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-benzylsulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 91158027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).