tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride

C18H29ClN2O4 — CID 67690188

IUPACtert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
SMILESCC(C)(C)OC(=O)C(CCCCN)NC(=O)OCc1ccccc1.Cl
InChIInChI=1S/C18H28N2O4.ClH/c1-18(2,3)24-16(21)15(11-7-8-12-19)20-17(22)23-13-14-9-5-4-6-10-14;/h4-6,9-10,15H,7-8,11-13,19H2,1-3H3,(H,20,22);1H
InChIKeyYYSNUZUKJJFPJE-UHFFFAOYSA-N
MW372.89 g/mol
LogP3.17
Rot. Bonds8

About tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride

tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride (PubChem CID 67690188) has the molecular formula C18H29ClN2O4 and a molecular weight of 372.89 g/mol. Its IUPAC name is tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
PubChem CID67690188
Molecular FormulaC18H29ClN2O4
Molecular Weight372.89 g/mol
Exact Mass372.18
IUPAC Nametert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
SMILESCC(C)(C)OC(=O)C(CCCCN)NC(=O)OCc1ccccc1.Cl
InChIInChI=1S/C18H28N2O4.ClH/c1-18(2,3)24-16(21)15(11-7-8-12-19)20-17(22)23-13-14-9-5-4-6-10-14;/h4-6,9-10,15H,7-8,11-13,19H2,1-3H3,(H,20,22);1H
InChIKeyYYSNUZUKJJFPJE-UHFFFAOYSA-N
XLogP3.17
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.89
LogP ≤ 53.17
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

(2-methylpropan-2-yl)oxycarbonyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 54361145
tert-butyl 2-(phenylmethoxycarbonylamino)-5-sulfanylpentanoate
CID 18957231
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
benzyl N-[(3S)-7-amino-2-oxoheptan-3-yl]carbamate
CID 59070595
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]carbamate;hydrochloride
CID 18636016
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate
CID 7020264
tert-butyl (2S)-6-amino-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]hexanoate
CID 138375877
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride?
The IUPAC name of tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride (CID 67690188) is tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride.
What is the SMILES notation for tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride?
The canonical SMILES for tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride is CC(C)(C)OC(=O)C(CCCCN)NC(=O)OCc1ccccc1.Cl.
What is the InChIKey of tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride?
The InChIKey is YYSNUZUKJJFPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4.ClH/c1-18(2,3)24-16(21)15(11-7-8-12-19)20-17(22)23-13-14-9-5-4-6-10-14;/h4-6,9-10,15H,7-8,11-13,19H2,1-3H3,(H,20,22);1H.
What are the key properties of tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride?
tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride has a molecular weight of 372.89 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride is sourced from PubChem (CID 67690188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).