benzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate

C17H24N2O4 — CID 59716955

IUPACbenzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate
SMILESCCC[C@H](NC(=O)OCc1ccccc1)C(O)C(=O)NC1CC1
InChIInChI=1S/C17H24N2O4/c1-2-6-14(15(20)16(21)18-13-9-10-13)19-17(22)23-11-12-7-4-3-5-8-12/h3-5,7-8,13-15,20H,2,6,9-11H2,1H3,(H,18,21)(H,19,22)/t14-,15?/m0/s1
InChIKeyCQPZEOOTOYOCFW-MLCCFXAWSA-N
MW320.39 g/mol
LogP1.72
Rot. Bonds8

About benzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate

benzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate (PubChem CID 59716955) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is benzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate
PubChem CID59716955
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Namebenzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate
SMILESCCC[C@H](NC(=O)OCc1ccccc1)C(O)C(=O)NC1CC1
InChIInChI=1S/C17H24N2O4/c1-2-6-14(15(20)16(21)18-13-9-10-13)19-17(22)23-11-12-7-4-3-5-8-12/h3-5,7-8,13-15,20H,2,6,9-11H2,1H3,(H,18,21)(H,19,22)/t14-,15?/m0/s1
InChIKeyCQPZEOOTOYOCFW-MLCCFXAWSA-N
XLogP1.72
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-amino-N-cyclopropyl-2-hydroxyhexanamide;benzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate;methanol
CID 157062970
benzyl N-[(3S)-1-(cyclopropylamino)-1-oxohexan-3-yl]carbamate
CID 71168695
(3R,4S)-4-amino-1-cyclopropyl-3-hydroxyheptan-2-one;benzyl N-[(3R,4S)-1-cyclopropyl-3-hydroxy-2-oxoheptan-4-yl]carbamate;benzyl N-[(4S)-1-cyclopropyl-3-hydroxy-2-oxoheptan-4-yl]carbamate
CID 158497255
benzyl N-[(2S)-1-[(4-methylcyclohexyl)amino]-1-oxopropan-2-yl]carbamate
CID 18106493
[(2S,3S)-3-amino-1-(cyclopropylamino)-1-oxohexan-2-yl] 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 68534458
benzyl N-[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]carbamate
CID 97267837
benzyl N-[1-(cyclopentylamino)-1-oxopropan-2-yl]carbamate
CID 42885017
benzyl N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]carbamate
CID 18108659
benzyl N-[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl]carbamate
CID 39958646
benzyl N-[1-(cyclopentylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 51159515
benzyl N-(1-aminobutyl)carbamate
CID 3840640
benzyl N-(4-hydroxyhexan-3-yl)carbamate
CID 131068956

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate (CID 59716955) is benzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate is CCC[C@H](NC(=O)OCc1ccccc1)C(O)C(=O)NC1CC1.
What is the InChIKey of benzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate?
The InChIKey is CQPZEOOTOYOCFW-MLCCFXAWSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-2-6-14(15(20)16(21)18-13-9-10-13)19-17(22)23-11-12-7-4-3-5-8-12/h3-5,7-8,13-15,20H,2,6,9-11H2,1H3,(H,18,21)(H,19,22)/t14-,15?/m0/s1.
What are the key properties of benzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate?
benzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate has a molecular weight of 320.39 g/mol, XLogP of 1.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamate is sourced from PubChem (CID 59716955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).