2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid

C13H24N2O4S — CID 102633310

IUPAC2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)N(C)C1CCCCC1O)C(=O)O
InChIInChI=1S/C13H24N2O4S/c1-15(10-5-3-4-6-11(10)16)13(19)14-9(12(17)18)7-8-20-2/h9-11,16H,3-8H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyXANMRCMHZYZURV-UHFFFAOYSA-N
MW304.41 g/mol
LogP1.14
Rot. Bonds6

About 2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid

2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 102633310) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is 2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID102633310
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Name2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)N(C)C1CCCCC1O)C(=O)O
InChIInChI=1S/C13H24N2O4S/c1-15(10-5-3-4-6-11(10)16)13(19)14-9(12(17)18)7-8-20-2/h9-11,16H,3-8H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyXANMRCMHZYZURV-UHFFFAOYSA-N
XLogP1.14
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[cyclohexyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909826
2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]-4-methoxybutanoic acid
CID 102633263
(2R)-2-[[cyclopropyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909881
(2R)-2-[[cyclohexyl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909830
2-[[methyl(oxolan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 82742681
2-[[(1,1-dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61205415
4-hydroxy-2-[[methyl-(2-methylcyclohexyl)carbamoyl]amino]butanoic acid
CID 55004627
(2R)-2-[[methyl-(2-methylcyclohexyl)carbamoyl]amino]pentanoic acid
CID 107566610
(2S)-2-(cyclohexanecarbonylamino)-4-methylsulfanylbutanoic acid
CID 40617599
(2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104906564
2-[(2-cyclohexylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 43183375
2-(diethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61186777

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid (CID 102633310) is 2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)N(C)C1CCCCC1O)C(=O)O.
What is the InChIKey of 2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is XANMRCMHZYZURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-15(10-5-3-4-6-11(10)16)13(19)14-9(12(17)18)7-8-20-2/h9-11,16H,3-8H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 304.41 g/mol, XLogP of 1.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-hydroxycyclohexyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 102633310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).