benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate

C21H26N2O4 — CID 7408212

IUPACbenzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
SMILESNCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H26N2O4/c22-14-8-7-13-19(20(24)26-15-17-9-3-1-4-10-17)23-21(25)27-16-18-11-5-2-6-12-18/h1-6,9-12,19H,7-8,13-16,22H2,(H,23,25)/t19-/m0/s1
InChIKeyGCKQVXGRLKRLHJ-IBGZPJMESA-N
MW370.45 g/mol
LogP3.15
Rot. Bonds10

About benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate

benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 7408212) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namebenzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
PubChem CID7408212
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Namebenzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
SMILESNCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H26N2O4/c22-14-8-7-13-19(20(24)26-15-17-9-3-1-4-10-17)23-21(25)27-16-18-11-5-2-6-12-18/h1-6,9-12,19H,7-8,13-16,22H2,(H,23,25)/t19-/m0/s1
InChIKeyGCKQVXGRLKRLHJ-IBGZPJMESA-N
XLogP3.15
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate
CID 59070595
benzyl (2S)-6-amino-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 102071463
benzyl 6-amino-2-(2,6-diaminohexanoylamino)hexanoate
CID 57051472
tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
CID 67690188
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]carbamate;hydrochloride
CID 18636016
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;4-methylbenzenesulfonic acid
CID 57357610
benzyl (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 86612160
(2-methylpropan-2-yl)oxycarbonyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 54361145
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
diphenacyl (2S,7S)-2,7-bis(phenylmethoxycarbonylamino)octanedioate
CID 15383000

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate (CID 7408212) is benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate is NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is GCKQVXGRLKRLHJ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26N2O4/c22-14-8-7-13-19(20(24)26-15-17-9-3-1-4-10-17)23-21(25)27-16-18-11-5-2-6-12-18/h1-6,9-12,19H,7-8,13-16,22H2,(H,23,25)/t19-/m0/s1.
What are the key properties of benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate?
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 370.45 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 7408212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).