[4-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(ethylsulfonylmethyl)cyclohexyl]carbamic acid

C15H29N3O5S2 — CID 21074943

IUPAC[4-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(ethylsulfonylmethyl)cyclohexyl]carbamic acid
SMILESCCS(=O)(=O)CC1CC(NC(=O)O)CCC1NC(=O)C(N)CCSC
InChIInChI=1S/C15H29N3O5S2/c1-3-25(22,23)9-10-8-11(17-15(20)21)4-5-13(10)18-14(19)12(16)6-7-24-2/h10-13,17H,3-9,16H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyOCEXDJOHLFEQIW-UHFFFAOYSA-N
MW395.55 g/mol
LogP0.42
Rot. Bonds9

About [4-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(ethylsulfonylmethyl)cyclohexyl]carbamic acid

[4-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(ethylsulfonylmethyl)cyclohexyl]carbamic acid (PubChem CID 21074943) has the molecular formula C15H29N3O5S2 and a molecular weight of 395.55 g/mol. Its IUPAC name is [4-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(ethylsulfonylmethyl)cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(ethylsulfonylmethyl)cyclohexyl]carbamic acid
PubChem CID21074943
Molecular FormulaC15H29N3O5S2
Molecular Weight395.55 g/mol
Exact Mass395.15
IUPAC Name[4-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(ethylsulfonylmethyl)cyclohexyl]carbamic acid
SMILESCCS(=O)(=O)CC1CC(NC(=O)O)CCC1NC(=O)C(N)CCSC
InChIInChI=1S/C15H29N3O5S2/c1-3-25(22,23)9-10-8-11(17-15(20)21)4-5-13(10)18-14(19)12(16)6-7-24-2/h10-13,17H,3-9,16H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyOCEXDJOHLFEQIW-UHFFFAOYSA-N
XLogP0.42
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [4-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(ethylsulfonylmethyl)cyclohexyl]carbamic acid with MolForge

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Related Compounds

[4-[[4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-(methylsulfonylmethyl)cyclohexyl]carbamic acid
CID 21074947
(2S)-2-amino-N-cyclopentyl-4-methylsulfanylbutanamide
CID 22691834
(2R)-2-amino-N-cycloheptyl-4-methylsulfanylbutanamide
CID 104906920
(2R)-2-amino-N-(2-bicyclo[2.2.1]heptanyl)-4-methylsulfanylbutanamide
CID 104908561
(2S)-2-amino-N-cyclopent-3-en-1-yl-4-methylsulfanylbutanamide
CID 103950535
(2S)-2-amino-N-(2-ethylsulfanylcyclopentyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119343697
(2R)-2-amino-N-(1,1-dioxothian-4-yl)-4-methylsulfanylbutanamide
CID 104907039
(2R)-N-(1-acetylpiperidin-4-yl)-2-amino-4-methylsulfanylbutanamide
CID 104907401
cis-(1R,3S)-3-[[(2R)-2-aminopentanoyl]amino]cyclopentane-1-carboxylic acid
CID 106322988
3-(2-aminopentanoylamino)cyclopentane-1-carboxylic acid
CID 66031566
[(2S)-1-[[(1S,2R,4R)-4-methoxy-2-(methylsulfonylmethyl)cyclohexyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamic acid
CID 68766231
(2S)-2-amino-N-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-4-methylsulfanylbutanamide
CID 119900300

Frequently Asked Questions

What is the IUPAC name of [4-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(ethylsulfonylmethyl)cyclohexyl]carbamic acid?
The IUPAC name of [4-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(ethylsulfonylmethyl)cyclohexyl]carbamic acid (CID 21074943) is [4-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(ethylsulfonylmethyl)cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(ethylsulfonylmethyl)cyclohexyl]carbamic acid?
The canonical SMILES for [4-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(ethylsulfonylmethyl)cyclohexyl]carbamic acid is CCS(=O)(=O)CC1CC(NC(=O)O)CCC1NC(=O)C(N)CCSC.
What is the InChIKey of [4-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(ethylsulfonylmethyl)cyclohexyl]carbamic acid?
The InChIKey is OCEXDJOHLFEQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O5S2/c1-3-25(22,23)9-10-8-11(17-15(20)21)4-5-13(10)18-14(19)12(16)6-7-24-2/h10-13,17H,3-9,16H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of [4-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(ethylsulfonylmethyl)cyclohexyl]carbamic acid?
[4-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(ethylsulfonylmethyl)cyclohexyl]carbamic acid has a molecular weight of 395.55 g/mol, XLogP of 0.42, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-(ethylsulfonylmethyl)cyclohexyl]carbamic acid is sourced from PubChem (CID 21074943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).