4-methyl-4-[(2-phenylsulfanylacetyl)amino]pentanoic acid

C14H19NO3S — CID 62041335

IUPAC4-methyl-4-[(2-phenylsulfanylacetyl)amino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CSc1ccccc1
InChIInChI=1S/C14H19NO3S/c1-14(2,9-8-13(17)18)15-12(16)10-19-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,15,16)(H,17,18)
InChIKeySEMGGVLNWLOEMK-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.54
Rot. Bonds7

About 4-methyl-4-[(2-phenylsulfanylacetyl)amino]pentanoic acid

4-methyl-4-[(2-phenylsulfanylacetyl)amino]pentanoic acid (PubChem CID 62041335) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 4-methyl-4-[(2-phenylsulfanylacetyl)amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[(2-phenylsulfanylacetyl)amino]pentanoic acid
PubChem CID62041335
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name4-methyl-4-[(2-phenylsulfanylacetyl)amino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CSc1ccccc1
InChIInChI=1S/C14H19NO3S/c1-14(2,9-8-13(17)18)15-12(16)10-19-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,15,16)(H,17,18)
InChIKeySEMGGVLNWLOEMK-UHFFFAOYSA-N
XLogP2.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-acetamido-2-methyl-3-phenylsulfanylbutanoic acid
CID 91506706
cis-methyl (1R,2S)-1-acetamido-2-phenylsulfanylcyclobutane-1-carboxylate
CID 101842121
trans-methyl (1R,2R)-1-acetamido-2-phenylsulfanylcyclobutane-1-carboxylate
CID 101842123
2-Cyclopropyl-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid
CID 43172544
2-Cyclopropyl-2-[[2-(2,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid
CID 43172546
1-[3-(2-Fluorophenyl)sulfanylpropanoylamino]cyclopentane-1-carboxylic acid
CID 43351032
1-[[2-(2-Fluorophenyl)sulfanylacetyl]amino]cyclopentane-1-carboxylic acid
CID 43351105
1-[3-(4-Fluorophenyl)sulfanylpropanoylamino]cyclopentane-1-carboxylic acid
CID 43351108
1-[[2-(4-Fluorophenyl)sulfanylacetyl]amino]cyclopentane-1-carboxylic acid
CID 43351113
2-Cyclopropyl-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]propanoic acid
CID 43360331
2-Cyclopropyl-2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoic acid
CID 43360334
2-Cyclopropyl-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]propanoic acid
CID 43360353

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[(2-phenylsulfanylacetyl)amino]pentanoic acid?
The IUPAC name of 4-methyl-4-[(2-phenylsulfanylacetyl)amino]pentanoic acid (CID 62041335) is 4-methyl-4-[(2-phenylsulfanylacetyl)amino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[(2-phenylsulfanylacetyl)amino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[(2-phenylsulfanylacetyl)amino]pentanoic acid is CC(C)(CCC(=O)O)NC(=O)CSc1ccccc1.
What is the InChIKey of 4-methyl-4-[(2-phenylsulfanylacetyl)amino]pentanoic acid?
The InChIKey is SEMGGVLNWLOEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-14(2,9-8-13(17)18)15-12(16)10-19-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-methyl-4-[(2-phenylsulfanylacetyl)amino]pentanoic acid?
4-methyl-4-[(2-phenylsulfanylacetyl)amino]pentanoic acid has a molecular weight of 281.38 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[(2-phenylsulfanylacetyl)amino]pentanoic acid is sourced from PubChem (CID 62041335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).