(2R)-2-acetamido-2-methyl-3-phenylsulfanylbutanoic acid

C13H17NO3S — CID 91506706

IUPAC(2R)-2-acetamido-2-methyl-3-phenylsulfanylbutanoic acid
SMILESCC(=O)N[C@](C)(C(=O)O)C(C)Sc1ccccc1
InChIInChI=1S/C13H17NO3S/c1-9(18-11-7-5-4-6-8-11)13(3,12(16)17)14-10(2)15/h4-9H,1-3H3,(H,14,15)(H,16,17)/t9?,13-/m0/s1
InChIKeyGQIFFNYLRQKDDU-NCWAPJAISA-N
MW267.35 g/mol
LogP2.15
Rot. Bonds5

About (2R)-2-acetamido-2-methyl-3-phenylsulfanylbutanoic acid

(2R)-2-acetamido-2-methyl-3-phenylsulfanylbutanoic acid (PubChem CID 91506706) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is (2R)-2-acetamido-2-methyl-3-phenylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-2-methyl-3-phenylsulfanylbutanoic acid
PubChem CID91506706
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name(2R)-2-acetamido-2-methyl-3-phenylsulfanylbutanoic acid
SMILESCC(=O)N[C@](C)(C(=O)O)C(C)Sc1ccccc1
InChIInChI=1S/C13H17NO3S/c1-9(18-11-7-5-4-6-8-11)13(3,12(16)17)14-10(2)15/h4-9H,1-3H3,(H,14,15)(H,16,17)/t9?,13-/m0/s1
InChIKeyGQIFFNYLRQKDDU-NCWAPJAISA-N
XLogP2.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Phenylmercapturic Acid
CID 2723735
2-Acetamido-3-phenylsulfanylpropanoic acid
CID 95526
(2S)-2-[(2-phenylsulfanylacetyl)amino]propanoic acid
CID 61131667
(2S)-3-methyl-2-(3-phenylsulfanylpropanoylamino)butanoic acid
CID 61136612
(2S)-3-methyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid
CID 61136773
(2S)-2-(3-phenylsulfanylpropanoylamino)propanoic acid
CID 92918863
(S)-phenylmercapturic acid
CID 36691342
2-Amino-2-methyl-3-(phenylsulfanyl)propanoic acid
CID 61935546
n-(Tert-butyl)-3-(phenylthio)propanamide
CID 875421
N-tert-butyl-2-(phenylsulfanyl)propanamide
CID 2889192
p-Tolylmercaptoacetyl-DL-valine
CID 43091564
(2R)-2-acetamido-2,3,3-trideuterio-3-(2,3-dideuteriophenyl)sulfanylpropanoic acid
CID 91029222

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-2-methyl-3-phenylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-acetamido-2-methyl-3-phenylsulfanylbutanoic acid (CID 91506706) is (2R)-2-acetamido-2-methyl-3-phenylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-acetamido-2-methyl-3-phenylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-acetamido-2-methyl-3-phenylsulfanylbutanoic acid is CC(=O)N[C@](C)(C(=O)O)C(C)Sc1ccccc1.
What is the InChIKey of (2R)-2-acetamido-2-methyl-3-phenylsulfanylbutanoic acid?
The InChIKey is GQIFFNYLRQKDDU-NCWAPJAISA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9(18-11-7-5-4-6-8-11)13(3,12(16)17)14-10(2)15/h4-9H,1-3H3,(H,14,15)(H,16,17)/t9?,13-/m0/s1.
What are the key properties of (2R)-2-acetamido-2-methyl-3-phenylsulfanylbutanoic acid?
(2R)-2-acetamido-2-methyl-3-phenylsulfanylbutanoic acid has a molecular weight of 267.35 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-2-methyl-3-phenylsulfanylbutanoic acid is sourced from PubChem (CID 91506706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).