2-[2-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]sulfanylpropanoic acid

C14H19NO3S2 — CID 119186060

IUPAC2-[2-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]sulfanylpropanoic acid
SMILESCSCC(C)NC(=O)c1ccccc1SC(C)C(=O)O
InChIInChI=1S/C14H19NO3S2/c1-9(8-19-3)15-13(16)11-6-4-5-7-12(11)20-10(2)14(17)18/h4-7,9-10H,8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyXGKXKTKXNGKMEA-UHFFFAOYSA-N
MW313.44 g/mol
LogP2.73
Rot. Bonds7

About 2-[2-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]sulfanylpropanoic acid

2-[2-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]sulfanylpropanoic acid (PubChem CID 119186060) has the molecular formula C14H19NO3S2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 2-[2-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]sulfanylpropanoic acid
PubChem CID119186060
Molecular FormulaC14H19NO3S2
Molecular Weight313.44 g/mol
Exact Mass313.08
IUPAC Name2-[2-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]sulfanylpropanoic acid
SMILESCSCC(C)NC(=O)c1ccccc1SC(C)C(=O)O
InChIInChI=1S/C14H19NO3S2/c1-9(8-19-3)15-13(16)11-6-4-5-7-12(11)20-10(2)14(17)18/h4-7,9-10H,8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyXGKXKTKXNGKMEA-UHFFFAOYSA-N
XLogP2.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-N-[(2S)-1-methylsulfanylpropan-2-yl]benzamide
CID 58370506
2-[2-[1-(3,4-dimethylphenyl)ethylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119180729
(2R)-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid
CID 54990748
2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-3-hydroxybutanoic acid
CID 43238819
N-[(2R)-1-aminopropan-2-yl]-2-methylsulfanylbenzamide
CID 104873008
2-[2-[2-(methanesulfonamido)ethylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119184470
N-(1-chloropropan-2-yl)-2-methylsulfanylbenzamide
CID 114299364
N-pentan-3-yl-2-propan-2-ylsulfanylbenzamide
CID 17224632
2-[2-[3-(4-chlorophenyl)propylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119183491
2-[2-(4-hydroxyhexylcarbamoyl)phenyl]sulfanylpropanoic acid
CID 119186509
2-[2-[[3-methoxy-1-(5-methylfuran-2-yl)propyl]carbamoyl]phenyl]sulfanylpropanoic acid
CID 120552765
(2S,3S)-3-methyl-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid
CID 61137536

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]sulfanylpropanoic acid (CID 119186060) is 2-[2-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]sulfanylpropanoic acid is CSCC(C)NC(=O)c1ccccc1SC(C)C(=O)O.
What is the InChIKey of 2-[2-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]sulfanylpropanoic acid?
The InChIKey is XGKXKTKXNGKMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S2/c1-9(8-19-3)15-13(16)11-6-4-5-7-12(11)20-10(2)14(17)18/h4-7,9-10H,8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]sulfanylpropanoic acid?
2-[2-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]sulfanylpropanoic acid has a molecular weight of 313.44 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 119186060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).