methyl N-[(3S)-1-(4-acetamidocyclohexyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate

C16H28N2O4S — CID 159080890

IUPACmethyl N-[(3S)-1-(4-acetamidocyclohexyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate
SMILESCOC(=O)N[C@@H](CCSC)C(=O)CC1CCC(NC(C)=O)CC1
InChIInChI=1S/C16H28N2O4S/c1-11(19)17-13-6-4-12(5-7-13)10-15(20)14(8-9-23-3)18-16(21)22-2/h12-14H,4-10H2,1-3H3,(H,17,19)(H,18,21)/t12?,13?,14-/m0/s1
InChIKeyKAVNROUALJPNHU-RUXDESIVSA-N
MW344.48 g/mol
LogP2.12
Rot. Bonds8

About methyl N-[(3S)-1-(4-acetamidocyclohexyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate

methyl N-[(3S)-1-(4-acetamidocyclohexyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate (PubChem CID 159080890) has the molecular formula C16H28N2O4S and a molecular weight of 344.48 g/mol. Its IUPAC name is methyl N-[(3S)-1-(4-acetamidocyclohexyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3S)-1-(4-acetamidocyclohexyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate
PubChem CID159080890
Molecular FormulaC16H28N2O4S
Molecular Weight344.48 g/mol
Exact Mass344.18
IUPAC Namemethyl N-[(3S)-1-(4-acetamidocyclohexyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate
SMILESCOC(=O)N[C@@H](CCSC)C(=O)CC1CCC(NC(C)=O)CC1
InChIInChI=1S/C16H28N2O4S/c1-11(19)17-13-6-4-12(5-7-13)10-15(20)14(8-9-23-3)18-16(21)22-2/h12-14H,4-10H2,1-3H3,(H,17,19)(H,18,21)/t12?,13?,14-/m0/s1
InChIKeyKAVNROUALJPNHU-RUXDESIVSA-N
XLogP2.12
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl N-[(3S)-1-(4-acetamidocyclohexyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate 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

2-[(4-ethylcyclohexyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61468068
benzyl N-[(3S)-1-(3-methylcyclopentyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate
CID 158928926
methyl 2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoate
CID 4253884
N-[4-(ethylaminomethyl)cyclohexyl]acetamide
CID 118947012
propyl (2R)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate
CID 102379384
2-(cyclopropylamino)-4-methylsulfanylbutanoic acid
CID 60812175
methyl N-[1-(1H-azirin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 163665638
butyl (2S)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate
CID 102379373
N-[4-(2-oxoethyl)cyclohexyl]acetamide
CID 59464618
(2R)-2-[(3-methoxycyclopentyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 114118286
S-[(6S)-7-(cyclopentylamino)-6-(methoxycarbonylamino)-7-oxoheptyl] ethanethioate
CID 23634765
N-[4-(ethylperoxymethyl)cyclohexyl]acetamide
CID 59941935

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S)-1-(4-acetamidocyclohexyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate?
The IUPAC name of methyl N-[(3S)-1-(4-acetamidocyclohexyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate (CID 159080890) is methyl N-[(3S)-1-(4-acetamidocyclohexyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate.
What is the SMILES notation for methyl N-[(3S)-1-(4-acetamidocyclohexyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate?
The canonical SMILES for methyl N-[(3S)-1-(4-acetamidocyclohexyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate is COC(=O)N[C@@H](CCSC)C(=O)CC1CCC(NC(C)=O)CC1.
What is the InChIKey of methyl N-[(3S)-1-(4-acetamidocyclohexyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate?
The InChIKey is KAVNROUALJPNHU-RUXDESIVSA-N. The full InChI is InChI=1S/C16H28N2O4S/c1-11(19)17-13-6-4-12(5-7-13)10-15(20)14(8-9-23-3)18-16(21)22-2/h12-14H,4-10H2,1-3H3,(H,17,19)(H,18,21)/t12?,13?,14-/m0/s1.
What are the key properties of methyl N-[(3S)-1-(4-acetamidocyclohexyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate?
methyl N-[(3S)-1-(4-acetamidocyclohexyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate has a molecular weight of 344.48 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3S)-1-(4-acetamidocyclohexyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate is sourced from PubChem (CID 159080890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).