benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate

C14H21N3O3 — CID 7020264

IUPACbenzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate
SMILESNCCCC[C@H](NC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C14H21N3O3/c15-9-5-4-8-12(13(16)18)17-14(19)20-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,15H2,(H2,16,18)(H,17,19)/t12-/m0/s1
InChIKeyYVKFETNYOZKEGT-LBPRGKRZSA-N
MW279.34 g/mol
LogP0.90
Rot. Bonds8

About benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate

benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate (PubChem CID 7020264) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate
PubChem CID7020264
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Namebenzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate
SMILESNCCCC[C@H](NC(=O)OCc1ccccc1)C(N)=O
InChIInChI=1S/C14H21N3O3/c15-9-5-4-8-12(13(16)18)17-14(19)20-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,15H2,(H2,16,18)(H,17,19)/t12-/m0/s1
InChIKeyYVKFETNYOZKEGT-LBPRGKRZSA-N
XLogP0.90
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.90
H-Bond Donors ≤ 53
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-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate
CID 59070595
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
benzyl N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
CID 73350441
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]carbamate;hydrochloride
CID 18636016
benzyl N-(1,3-diamino-1-oxopropan-2-yl)carbamate
CID 130155607
2,7-diamino-7-oxo-6-(phenylmethoxycarbonylamino)heptanoic acid
CID 11493537
(4S)-5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 6992292
tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
CID 67690188
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 (2S)-6-amino-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 102071463
benzyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 159595061

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate (CID 7020264) is benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate is NCCCC[C@H](NC(=O)OCc1ccccc1)C(N)=O.
What is the InChIKey of benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate?
The InChIKey is YVKFETNYOZKEGT-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21N3O3/c15-9-5-4-8-12(13(16)18)17-14(19)20-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,15H2,(H2,16,18)(H,17,19)/t12-/m0/s1.
What are the key properties of benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate?
benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate has a molecular weight of 279.34 g/mol, XLogP of 0.90, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 7020264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).