1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate

C25H31NO6 — CID 15567307

IUPAC1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate
SMILESCC(C)(C)OC(=O)CCCC(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H31NO6/c1-25(2,3)32-22(27)16-10-15-21(23(28)30-17-19-11-6-4-7-12-19)26-24(29)31-18-20-13-8-5-9-14-20/h4-9,11-14,21H,10,15-18H2,1-3H3,(H,26,29)
InChIKeyWJRKGMQRGWAGSE-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.54
Rot. Bonds10

About 1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate

1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate (PubChem CID 15567307) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is 1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate.

Molecular Properties

Compound Name1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate
PubChem CID15567307
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate
SMILESCC(C)(C)OC(=O)CCCC(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C25H31NO6/c1-25(2,3)32-22(27)16-10-15-21(23(28)30-17-19-11-6-4-7-12-19)26-24(29)31-18-20-13-8-5-9-14-20/h4-9,11-14,21H,10,15-18H2,1-3H3,(H,26,29)
InChIKeyWJRKGMQRGWAGSE-UHFFFAOYSA-N
XLogP4.54
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 15567309
8-O-tert-butyl 1-O-methyl (2S)-2-(phenylmethoxycarbonylamino)octanedioate
CID 67268416
dibenzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 91157508
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
tert-butyl 2-(phenylmethoxycarbonylamino)-5-sulfanylpentanoate
CID 18957231
1-O-benzyl 5-O-tert-butyl (2S)-2-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]pentanedioate
CID 163282836
benzyl 5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;ethanol
CID 66769945
tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
CID 67690188

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate?
The IUPAC name of 1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate (CID 15567307) is 1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate.
What is the SMILES notation for 1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate?
The canonical SMILES for 1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate is CC(C)(C)OC(=O)CCCC(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate?
The InChIKey is WJRKGMQRGWAGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO6/c1-25(2,3)32-22(27)16-10-15-21(23(28)30-17-19-11-6-4-7-12-19)26-24(29)31-18-20-13-8-5-9-14-20/h4-9,11-14,21H,10,15-18H2,1-3H3,(H,26,29).
What are the key properties of 1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate?
1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate has a molecular weight of 441.52 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate is sourced from PubChem (CID 15567307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).