(2R)-2-[[cyclohexyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid

C13H24N2O3S — CID 104909826

IUPAC(2R)-2-[[cyclohexyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)N(C)C1CCCCC1)C(=O)O
InChIInChI=1S/C13H24N2O3S/c1-15(10-6-4-3-5-7-10)13(18)14-11(12(16)17)8-9-19-2/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)/t11-/m1/s1
InChIKeyUMIRIQGMPGSSRH-LLVKDONJSA-N
MW288.41 g/mol
LogP2.17
Rot. Bonds6

About (2R)-2-[[cyclohexyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid

(2R)-2-[[cyclohexyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 104909826) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is (2R)-2-[[cyclohexyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[cyclohexyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID104909826
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name(2R)-2-[[cyclohexyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)N(C)C1CCCCC1)C(=O)O
InChIInChI=1S/C13H24N2O3S/c1-15(10-6-4-3-5-7-10)13(18)14-11(12(16)17)8-9-19-2/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)/t11-/m1/s1
InChIKeyUMIRIQGMPGSSRH-LLVKDONJSA-N
XLogP2.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[[cyclohexyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2R)-2-[[cyclopropyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909881
(2R)-2-[[cyclohexyl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909830
2-[[cycloheptyl(methyl)carbamoyl]amino]pentanoic acid
CID 61201099
2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 102633310
(2R)-2-[[cyclopentyl(methyl)carbamoyl]amino]pentanoic acid
CID 107566149
2-[[methyl(oxolan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 82742681
2-[[cyclopentyl(methyl)carbamoyl]amino]pentanedioic acid
CID 61194163
2-[[cycloheptyl(methyl)carbamoyl]amino]butanoic acid
CID 61201094
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61205415
5-amino-2-[[cycloheptyl(methyl)carbamoyl]amino]-5-oxopentanoic acid
CID 61201089
(2S)-2-[[cyclohexyl(methyl)carbamoyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107143266
(2S)-5-amino-2-[[cyclopentyl(methyl)carbamoyl]amino]-5-oxopentanoic acid
CID 61195271

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[cyclohexyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[cyclohexyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid (CID 104909826) is (2R)-2-[[cyclohexyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[cyclohexyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[cyclohexyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)N(C)C1CCCCC1)C(=O)O.
What is the InChIKey of (2R)-2-[[cyclohexyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is UMIRIQGMPGSSRH-LLVKDONJSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-15(10-6-4-3-5-7-10)13(18)14-11(12(16)17)8-9-19-2/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)/t11-/m1/s1.
What are the key properties of (2R)-2-[[cyclohexyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[[cyclohexyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 288.41 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[cyclohexyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104909826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).