benzyl N-[(3S)-5-methyl-1-(3-methylcyclopentyl)-2-oxohexan-3-yl]carbamate

C21H31NO3 — CID 158818814

IUPACbenzyl N-[(3S)-5-methyl-1-(3-methylcyclopentyl)-2-oxohexan-3-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)CC1CCC(C)C1
InChIInChI=1S/C21H31NO3/c1-15(2)11-19(20(23)13-18-10-9-16(3)12-18)22-21(24)25-14-17-7-5-4-6-8-17/h4-8,15-16,18-19H,9-14H2,1-3H3,(H,22,24)/t16?,18?,19-/m0/s1
InChIKeyVIPWSTRBUYCYCX-KVZIAJEVSA-N
MW345.48 g/mol
LogP4.72
Rot. Bonds8

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

benzyl N-[(3S)-5-methyl-1-(3-methylcyclopentyl)-2-oxohexan-3-yl]carbamate (PubChem CID 158818814) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is benzyl N-[(3S)-5-methyl-1-(3-methylcyclopentyl)-2-oxohexan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-5-methyl-1-(3-methylcyclopentyl)-2-oxohexan-3-yl]carbamate
PubChem CID158818814
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Namebenzyl N-[(3S)-5-methyl-1-(3-methylcyclopentyl)-2-oxohexan-3-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)CC1CCC(C)C1
InChIInChI=1S/C21H31NO3/c1-15(2)11-19(20(23)13-18-10-9-16(3)12-18)22-21(24)25-14-17-7-5-4-6-8-17/h4-8,15-16,18-19H,9-14H2,1-3H3,(H,22,24)/t16?,18?,19-/m0/s1
InChIKeyVIPWSTRBUYCYCX-KVZIAJEVSA-N
XLogP4.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[(3S)-1-(3-methylcyclopentyl)-5-methylsulfanyl-2-oxopentan-3-yl]carbamate
CID 158928926
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl N-[(2S)-1-[[(1S,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10793827
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
benzyl N-[(4S)-8-[[(3S)-1-fluoro-5-methyl-2-oxohexan-3-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamate
CID 158939822
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 59117854
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
benzyl N-[(2S)-4-methyl-1-[[(1S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxocyclohexyl]amino]-1-oxopentan-2-yl]carbamate
CID 10627712
benzyl (2R)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 139650807
(2S)-3-cyclopropyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54104350

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-5-methyl-1-(3-methylcyclopentyl)-2-oxohexan-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S)-5-methyl-1-(3-methylcyclopentyl)-2-oxohexan-3-yl]carbamate (CID 158818814) is benzyl N-[(3S)-5-methyl-1-(3-methylcyclopentyl)-2-oxohexan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-5-methyl-1-(3-methylcyclopentyl)-2-oxohexan-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S)-5-methyl-1-(3-methylcyclopentyl)-2-oxohexan-3-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)CC1CCC(C)C1.
What is the InChIKey of benzyl N-[(3S)-5-methyl-1-(3-methylcyclopentyl)-2-oxohexan-3-yl]carbamate?
The InChIKey is VIPWSTRBUYCYCX-KVZIAJEVSA-N. The full InChI is InChI=1S/C21H31NO3/c1-15(2)11-19(20(23)13-18-10-9-16(3)12-18)22-21(24)25-14-17-7-5-4-6-8-17/h4-8,15-16,18-19H,9-14H2,1-3H3,(H,22,24)/t16?,18?,19-/m0/s1.
What are the key properties of benzyl N-[(3S)-5-methyl-1-(3-methylcyclopentyl)-2-oxohexan-3-yl]carbamate?
benzyl N-[(3S)-5-methyl-1-(3-methylcyclopentyl)-2-oxohexan-3-yl]carbamate has a molecular weight of 345.48 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-5-methyl-1-(3-methylcyclopentyl)-2-oxohexan-3-yl]carbamate is sourced from PubChem (CID 158818814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).