benzyl N-[(2S)-6-amino-1-oxohexan-2-yl]-N-phenylmethoxycarbonylcarbamate

C22H26N2O5 — CID 21045247

IUPACbenzyl N-[(2S)-6-amino-1-oxohexan-2-yl]-N-phenylmethoxycarbonylcarbamate
SMILESNCCCC[C@@H](C=O)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H26N2O5/c23-14-8-7-13-20(15-25)24(21(26)28-16-18-9-3-1-4-10-18)22(27)29-17-19-11-5-2-6-12-19/h1-6,9-12,15,20H,7-8,13-14,16-17,23H2/t20-/m0/s1
InChIKeyXEJWEXWHACVDBY-FQEVSTJZSA-N
MW398.46 g/mol
LogP3.66
Rot. Bonds10

About benzyl N-[(2S)-6-amino-1-oxohexan-2-yl]-N-phenylmethoxycarbonylcarbamate

benzyl N-[(2S)-6-amino-1-oxohexan-2-yl]-N-phenylmethoxycarbonylcarbamate (PubChem CID 21045247) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is benzyl N-[(2S)-6-amino-1-oxohexan-2-yl]-N-phenylmethoxycarbonylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-6-amino-1-oxohexan-2-yl]-N-phenylmethoxycarbonylcarbamate
PubChem CID21045247
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Namebenzyl N-[(2S)-6-amino-1-oxohexan-2-yl]-N-phenylmethoxycarbonylcarbamate
SMILESNCCCC[C@@H](C=O)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H26N2O5/c23-14-8-7-13-20(15-25)24(21(26)28-16-18-9-3-1-4-10-18)22(27)29-17-19-11-5-2-6-12-19/h1-6,9-12,15,20H,7-8,13-14,16-17,23H2/t20-/m0/s1
InChIKeyXEJWEXWHACVDBY-FQEVSTJZSA-N
XLogP3.66
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-6-amino-1-[(2S)-6-amino-2-[carboxy(phenylmethoxycarbonyl)amino]hexanoyl]oxy-1-oxohexan-2-yl]-phenylmethoxycarbonylcarbamic acid
CID 142727531
benzyl N-methyl-N-(1-oxohexan-2-yl)carbamate
CID 78143144
(2R)-6-amino-2-[methyl(phenylmethoxycarbonyl)amino]hexanoic acid
CID 162974941
(2S)-6-amino-2-[phenylmethoxycarbonyl(2,2,2-trichloroethoxycarbonyl)amino]hexanoic acid
CID 154345097
benzyl 2,6-diaminohexanoate;hydrochloride
CID 67841130
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 57130823
benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-oxopropan-2-yl]carbamate
CID 22853810
benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate
CID 7020264
6-amino-2-[azido(phenylmethoxycarbonyl)amino]hexanoic acid
CID 77179098
(2S)-2-[3-aminopropanoyl(phenylmethoxycarbonyl)amino]-2-hydroxyacetic acid
CID 22820845
(3S)-3-[(2-amino-4-methylpentanoyl)-phenylmethoxycarbonylamino]-4-oxobutanoic acid
CID 57320491
benzyl N-[(2S)-2-amino-4-methylpentanoyl]-N-[4-(2-fluorophenoxy)-1-oxobutan-2-yl]carbamate
CID 57022051

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-6-amino-1-oxohexan-2-yl]-N-phenylmethoxycarbonylcarbamate?
The IUPAC name of benzyl N-[(2S)-6-amino-1-oxohexan-2-yl]-N-phenylmethoxycarbonylcarbamate (CID 21045247) is benzyl N-[(2S)-6-amino-1-oxohexan-2-yl]-N-phenylmethoxycarbonylcarbamate.
What is the SMILES notation for benzyl N-[(2S)-6-amino-1-oxohexan-2-yl]-N-phenylmethoxycarbonylcarbamate?
The canonical SMILES for benzyl N-[(2S)-6-amino-1-oxohexan-2-yl]-N-phenylmethoxycarbonylcarbamate is NCCCC[C@@H](C=O)N(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-6-amino-1-oxohexan-2-yl]-N-phenylmethoxycarbonylcarbamate?
The InChIKey is XEJWEXWHACVDBY-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N2O5/c23-14-8-7-13-20(15-25)24(21(26)28-16-18-9-3-1-4-10-18)22(27)29-17-19-11-5-2-6-12-19/h1-6,9-12,15,20H,7-8,13-14,16-17,23H2/t20-/m0/s1.
What are the key properties of benzyl N-[(2S)-6-amino-1-oxohexan-2-yl]-N-phenylmethoxycarbonylcarbamate?
benzyl N-[(2S)-6-amino-1-oxohexan-2-yl]-N-phenylmethoxycarbonylcarbamate has a molecular weight of 398.46 g/mol, XLogP of 3.66, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-6-amino-1-oxohexan-2-yl]-N-phenylmethoxycarbonylcarbamate is sourced from PubChem (CID 21045247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).