benzyl N-[(3S)-1-(3-methylcyclopentyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate

C20H29NO3S — CID 158928926

IUPACbenzyl N-[(3S)-1-(3-methylcyclopentyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate
SMILESCSCC[C@H](NC(=O)OCc1ccccc1)C(=O)CC1CCC(C)C1
InChIInChI=1S/C20H29NO3S/c1-15-8-9-17(12-15)13-19(22)18(10-11-25-2)21-20(23)24-14-16-6-4-3-5-7-16/h3-7,15,17-18H,8-14H2,1-2H3,(H,21,23)/t15?,17?,18-/m0/s1
InChIKeyKAJLHRMOXZNMNF-VJFUWPCTSA-N
MW363.52 g/mol
LogP4.43
Rot. Bonds9

About benzyl N-[(3S)-1-(3-methylcyclopentyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate

benzyl N-[(3S)-1-(3-methylcyclopentyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate (PubChem CID 158928926) has the molecular formula C20H29NO3S and a molecular weight of 363.52 g/mol. Its IUPAC name is benzyl N-[(3S)-1-(3-methylcyclopentyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-1-(3-methylcyclopentyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate
PubChem CID158928926
Molecular FormulaC20H29NO3S
Molecular Weight363.52 g/mol
Exact Mass363.19
IUPAC Namebenzyl N-[(3S)-1-(3-methylcyclopentyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate
SMILESCSCC[C@H](NC(=O)OCc1ccccc1)C(=O)CC1CCC(C)C1
InChIInChI=1S/C20H29NO3S/c1-15-8-9-17(12-15)13-19(22)18(10-11-25-2)21-20(23)24-14-16-6-4-3-5-7-16/h3-7,15,17-18H,8-14H2,1-2H3,(H,21,23)/t15?,17?,18-/m0/s1
InChIKeyKAJLHRMOXZNMNF-VJFUWPCTSA-N
XLogP4.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.52
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(3S)-5-methyl-1-(3-methylcyclopentyl)-2-oxohexan-3-yl]carbamate
CID 158818814
benzyl N-[(3S)-1-methylsulfanyl-4-oxohept-6-en-3-yl]carbamate
CID 46176646
(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 26793384
benzyl N-[(2S)-1-(1-cyanopyrrolidin-2-yl)-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 146036334
(2S)-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 69153218
(2,4,6-trichlorophenyl) (2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoate
CID 102428362
benzyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 92960158
(2R,4R)-4-hydroxy-1-[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate
CID 7082626
(2S)-4-methylsulfanyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoic acid
CID 6992427
(2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid
CID 70837818
benzyl (2R)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 139650807
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-1-(3-methylcyclopentyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S)-1-(3-methylcyclopentyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate (CID 158928926) is benzyl N-[(3S)-1-(3-methylcyclopentyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-1-(3-methylcyclopentyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S)-1-(3-methylcyclopentyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate is CSCC[C@H](NC(=O)OCc1ccccc1)C(=O)CC1CCC(C)C1.
What is the InChIKey of benzyl N-[(3S)-1-(3-methylcyclopentyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate?
The InChIKey is KAJLHRMOXZNMNF-VJFUWPCTSA-N. The full InChI is InChI=1S/C20H29NO3S/c1-15-8-9-17(12-15)13-19(22)18(10-11-25-2)21-20(23)24-14-16-6-4-3-5-7-16/h3-7,15,17-18H,8-14H2,1-2H3,(H,21,23)/t15?,17?,18-/m0/s1.
What are the key properties of benzyl N-[(3S)-1-(3-methylcyclopentyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate?
benzyl N-[(3S)-1-(3-methylcyclopentyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate has a molecular weight of 363.52 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-1-(3-methylcyclopentyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate is sourced from PubChem (CID 158928926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).