3-[[3-(cyclohexylsulfanylmethyl)phenyl]carbamoyl-methylamino]propanoic acid

C18H26N2O3S — CID 122084918

IUPAC3-[[3-(cyclohexylsulfanylmethyl)phenyl]carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1cccc(CSC2CCCCC2)c1
InChIInChI=1S/C18H26N2O3S/c1-20(11-10-17(21)22)18(23)19-15-7-5-6-14(12-15)13-24-16-8-3-2-4-9-16/h5-7,12,16H,2-4,8-11,13H2,1H3,(H,19,23)(H,21,22)
InChIKeyUGKTYTMJVYOVER-UHFFFAOYSA-N
MW350.48 g/mol
LogP4.19
Rot. Bonds7

About 3-[[3-(cyclohexylsulfanylmethyl)phenyl]carbamoyl-methylamino]propanoic acid

3-[[3-(cyclohexylsulfanylmethyl)phenyl]carbamoyl-methylamino]propanoic acid (PubChem CID 122084918) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is 3-[[3-(cyclohexylsulfanylmethyl)phenyl]carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(cyclohexylsulfanylmethyl)phenyl]carbamoyl-methylamino]propanoic acid
PubChem CID122084918
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name3-[[3-(cyclohexylsulfanylmethyl)phenyl]carbamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)Nc1cccc(CSC2CCCCC2)c1
InChIInChI=1S/C18H26N2O3S/c1-20(11-10-17(21)22)18(23)19-15-7-5-6-14(12-15)13-24-16-8-3-2-4-9-16/h5-7,12,16H,2-4,8-11,13H2,1H3,(H,19,23)(H,21,22)
InChIKeyUGKTYTMJVYOVER-UHFFFAOYSA-N
XLogP4.19
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[methyl-[[3-(methylaminomethyl)phenyl]carbamoyl]amino]propanoic acid
CID 55134853
2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]acetamide;hydrochloride
CID 119329252
(2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]propanamide;hydrochloride
CID 119329248
2-amino-N-[3-(cyclopentylsulfanylmethyl)phenyl]acetamide;hydrochloride
CID 119333538
4-amino-N-[3-(cyclopentylsulfanylmethyl)phenyl]butanamide
CID 119333559
1-[2-(3-chlorophenoxy)ethyl]-1-methyl-3-[3-(oxan-4-ylsulfanylmethyl)phenyl]urea
CID 86962699
3-[[3-(cyclohexanecarbonylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240965
3-amino-N-[3-(cyclopentylsulfanylmethyl)phenyl]cyclopentane-1-carboxamide
CID 119801057
3-[methyl-[(3-pyrrolidin-1-ylphenyl)carbamoyl]amino]propanoic acid
CID 122078062
1-[[3-(cyclopentylsulfanylmethyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102453
(2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119329256
3-(cyclohexylsulfanylmethyl)benzoic acid
CID 28914135

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(cyclohexylsulfanylmethyl)phenyl]carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[[3-(cyclohexylsulfanylmethyl)phenyl]carbamoyl-methylamino]propanoic acid (CID 122084918) is 3-[[3-(cyclohexylsulfanylmethyl)phenyl]carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[3-(cyclohexylsulfanylmethyl)phenyl]carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[3-(cyclohexylsulfanylmethyl)phenyl]carbamoyl-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)Nc1cccc(CSC2CCCCC2)c1.
What is the InChIKey of 3-[[3-(cyclohexylsulfanylmethyl)phenyl]carbamoyl-methylamino]propanoic acid?
The InChIKey is UGKTYTMJVYOVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-20(11-10-17(21)22)18(23)19-15-7-5-6-14(12-15)13-24-16-8-3-2-4-9-16/h5-7,12,16H,2-4,8-11,13H2,1H3,(H,19,23)(H,21,22).
What are the key properties of 3-[[3-(cyclohexylsulfanylmethyl)phenyl]carbamoyl-methylamino]propanoic acid?
3-[[3-(cyclohexylsulfanylmethyl)phenyl]carbamoyl-methylamino]propanoic acid has a molecular weight of 350.48 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(cyclohexylsulfanylmethyl)phenyl]carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122084918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).