benzyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate

C15H22N2O3 — CID 59070595

IUPACbenzyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate
SMILESCC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H22N2O3/c1-12(18)14(9-5-6-10-16)17-15(19)20-11-13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-11,16H2,1H3,(H,17,19)/t14-/m0/s1
InChIKeyXJIYOYUESQJSGN-AWEZNQCLSA-N
MW278.35 g/mol
LogP2.00
Rot. Bonds8

About benzyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate

benzyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate (PubChem CID 59070595) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is benzyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate
PubChem CID59070595
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namebenzyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate
SMILESCC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1
InChIInChI=1S/C15H22N2O3/c1-12(18)14(9-5-6-10-16)17-15(19)20-11-13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-11,16H2,1H3,(H,17,19)/t14-/m0/s1
InChIKeyXJIYOYUESQJSGN-AWEZNQCLSA-N
XLogP2.00
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate
CID 7020264
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]carbamate;hydrochloride
CID 18636016
tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
CID 67690188
(2S)-2-amino-4-methylpentanedioic acid;(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 90003884
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
benzyl (2S)-6-amino-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 102071463
(2-methylpropan-2-yl)oxycarbonyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 54361145
(3S)-4-[(6-hydroxy-2-oxohexan-3-yl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 129271312
benzyl N-[(2S)-6-amino-1-(cyclopentylamino)-1-oxohexan-2-yl]carbamate
CID 140895488
(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 10819296
benzyl N-[(3S)-6-[[(3S)-2,6-dioxoheptan-3-yl]amino]-2,6-dioxohexan-3-yl]carbamate
CID 130398412

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate (CID 59070595) is benzyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate is CC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate?
The InChIKey is XJIYOYUESQJSGN-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-12(18)14(9-5-6-10-16)17-15(19)20-11-13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-11,16H2,1H3,(H,17,19)/t14-/m0/s1.
What are the key properties of benzyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate?
benzyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate has a molecular weight of 278.35 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate is sourced from PubChem (CID 59070595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).