benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]carbamate;hydrochloride

C15H24ClN3O3 — CID 18636016

IUPACbenzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]carbamate;hydrochloride
SMILESCNC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1.Cl
InChIInChI=1S/C15H23N3O3.ClH/c1-17-14(19)13(9-5-6-10-16)18-15(20)21-11-12-7-3-2-4-8-12;/h2-4,7-8,13H,5-6,9-11,16H2,1H3,(H,17,19)(H,18,20);1H/t13-;/m0./s1
InChIKeyAMTKDANVUNJUKD-ZOWNYOTGSA-N
MW329.83 g/mol
LogP1.58
Rot. Bonds8

About benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]carbamate;hydrochloride

benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]carbamate;hydrochloride (PubChem CID 18636016) has the molecular formula C15H24ClN3O3 and a molecular weight of 329.83 g/mol. Its IUPAC name is benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]carbamate;hydrochloride
PubChem CID18636016
Molecular FormulaC15H24ClN3O3
Molecular Weight329.83 g/mol
Exact Mass329.15
IUPAC Namebenzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]carbamate;hydrochloride
SMILESCNC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1.Cl
InChIInChI=1S/C15H23N3O3.ClH/c1-17-14(19)13(9-5-6-10-16)18-15(20)21-11-12-7-3-2-4-8-12;/h2-4,7-8,13H,5-6,9-11,16H2,1H3,(H,17,19)(H,18,20);1H/t13-;/m0./s1
InChIKeyAMTKDANVUNJUKD-ZOWNYOTGSA-N
XLogP1.58
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 51.58
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)-1,6-diamino-1-oxohexan-2-yl]carbamate
CID 7020264
tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
CID 67690188
(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 10819296
benzyl N-[(2S)-6-amino-1-(cyclopentylamino)-1-oxohexan-2-yl]carbamate
CID 140895488
benzyl (2S)-6-amino-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 102071463
(2S)-2-amino-4-methylpentanedioic acid;(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 90003884
benzyl N-[(2S)-6-amino-1-(2,3-dihydro-1H-inden-2-ylamino)-1-oxohexan-2-yl]carbamate
CID 54508286
(3S)-3-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methoxy-4-oxobutanoic acid
CID 122535324
benzyl N-[(2S)-6-amino-1-[[(2S)-6-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-1-[[(2S)-1-(octylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]carbamate;dihydrochloride
CID 57398227
benzyl N-[1-[[1-(2-aminoethylamino)-6-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 141217073

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]carbamate;hydrochloride?
The IUPAC name of benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]carbamate;hydrochloride (CID 18636016) is benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]carbamate;hydrochloride.
What is the SMILES notation for benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]carbamate;hydrochloride?
The canonical SMILES for benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]carbamate;hydrochloride is CNC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1.Cl.
What is the InChIKey of benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]carbamate;hydrochloride?
The InChIKey is AMTKDANVUNJUKD-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H23N3O3.ClH/c1-17-14(19)13(9-5-6-10-16)18-15(20)21-11-12-7-3-2-4-8-12;/h2-4,7-8,13H,5-6,9-11,16H2,1H3,(H,17,19)(H,18,20);1H/t13-;/m0./s1.
What are the key properties of benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]carbamate;hydrochloride?
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]carbamate;hydrochloride has a molecular weight of 329.83 g/mol, XLogP of 1.58, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]carbamate;hydrochloride is sourced from PubChem (CID 18636016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).