[(2S)-1-[[(1S,2R,4R)-4-methoxy-2-(methylsulfonylmethyl)cyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid

C15H28N2O6S2 — CID 68766231

IUPAC[(2S)-1-[[(1S,2R,4R)-4-methoxy-2-(methylsulfonylmethyl)cyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid
SMILESCO[C@@H]1CC[C@H](NC(=O)[C@H](CCSC)NC(=O)O)[C@H](CS(C)(=O)=O)C1
InChIInChI=1S/C15H28N2O6S2/c1-23-11-4-5-12(10(8-11)9-25(3,21)22)16-14(18)13(6-7-24-2)17-15(19)20/h10-13,17H,4-9H2,1-3H3,(H,16,18)(H,19,20)/t10-,11+,12-,13-/m0/s1
InChIKeyCLJXCLWYLROVPU-RNJOBUHISA-N
MW396.53 g/mol
LogP0.72
Rot. Bonds9

About [(2S)-1-[[(1S,2R,4R)-4-methoxy-2-(methylsulfonylmethyl)cyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[[(1S,2R,4R)-4-methoxy-2-(methylsulfonylmethyl)cyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 68766231) has the molecular formula C15H28N2O6S2 and a molecular weight of 396.53 g/mol. Its IUPAC name is [(2S)-1-[[(1S,2R,4R)-4-methoxy-2-(methylsulfonylmethyl)cyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(1S,2R,4R)-4-methoxy-2-(methylsulfonylmethyl)cyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid
PubChem CID68766231
Molecular FormulaC15H28N2O6S2
Molecular Weight396.53 g/mol
Exact Mass396.14
IUPAC Name[(2S)-1-[[(1S,2R,4R)-4-methoxy-2-(methylsulfonylmethyl)cyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid
SMILESCO[C@@H]1CC[C@H](NC(=O)[C@H](CCSC)NC(=O)O)[C@H](CS(C)(=O)=O)C1
InChIInChI=1S/C15H28N2O6S2/c1-23-11-4-5-12(10(8-11)9-25(3,21)22)16-14(18)13(6-7-24-2)17-15(19)20/h10-13,17H,4-9H2,1-3H3,(H,16,18)(H,19,20)/t10-,11+,12-,13-/m0/s1
InChIKeyCLJXCLWYLROVPU-RNJOBUHISA-N
XLogP0.72
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[[(1S,2R,4R)-4-methoxy-2-(methylsulfonylmethyl)cyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(methylsulfonylmethyl)cyclohexyl]carbamic acid
CID 21074947
[(2S)-1-[[(1S,2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-propylcyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid
CID 68768869
(2R)-2-[(3-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 114118286
[4-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(ethylsulfonylmethyl)cyclohexyl]carbamic acid
CID 21074943
tert-butyl N-[(2S)-1-[[(1S,2R,4S)-2-methoxy-4-phenylmethoxycyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 91049046
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
[1-(tert-butylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid
CID 129053333
(2S)-2-[(4-methoxypiperidine-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61197467
[(2S)-1-(2-methylpropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid
CID 141092424
(2R)-2-[(2-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910229
(2S)-2-(carbamoylamino)-N-cycloheptyl-4-methylsulfanylbutanamide
CID 9218034
cis-(1R,3S)-3-[(2-benzamido-4-methylsulfanylbutanoyl)amino]cyclopentane-1-carboxylic acid
CID 120677298

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S,2R,4R)-4-methoxy-2-(methylsulfonylmethyl)cyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[[(1S,2R,4R)-4-methoxy-2-(methylsulfonylmethyl)cyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid (CID 68766231) is [(2S)-1-[[(1S,2R,4R)-4-methoxy-2-(methylsulfonylmethyl)cyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[[(1S,2R,4R)-4-methoxy-2-(methylsulfonylmethyl)cyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[[(1S,2R,4R)-4-methoxy-2-(methylsulfonylmethyl)cyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid is CO[C@@H]1CC[C@H](NC(=O)[C@H](CCSC)NC(=O)O)[C@H](CS(C)(=O)=O)C1.
What is the InChIKey of [(2S)-1-[[(1S,2R,4R)-4-methoxy-2-(methylsulfonylmethyl)cyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is CLJXCLWYLROVPU-RNJOBUHISA-N. The full InChI is InChI=1S/C15H28N2O6S2/c1-23-11-4-5-12(10(8-11)9-25(3,21)22)16-14(18)13(6-7-24-2)17-15(19)20/h10-13,17H,4-9H2,1-3H3,(H,16,18)(H,19,20)/t10-,11+,12-,13-/m0/s1.
What are the key properties of [(2S)-1-[[(1S,2R,4R)-4-methoxy-2-(methylsulfonylmethyl)cyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid?
[(2S)-1-[[(1S,2R,4R)-4-methoxy-2-(methylsulfonylmethyl)cyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 396.53 g/mol, XLogP of 0.72, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1S,2R,4R)-4-methoxy-2-(methylsulfonylmethyl)cyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 68766231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).