[[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino] benzoate

C25H32N2O6 — CID 169437028

IUPAC[[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino] benzoate
SMILESCC(C)(C)OC(=O)[C@H](CCCCNOC(=O)c1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H32N2O6/c1-25(2,3)32-23(29)21(27-24(30)31-18-19-12-6-4-7-13-19)16-10-11-17-26-33-22(28)20-14-8-5-9-15-20/h4-9,12-15,21,26H,10-11,16-18H2,1-3H3,(H,27,30)/t21-/m0/s1
InChIKeyQAPGJXKEKZVBNZ-NRFANRHFSA-N
MW456.54 g/mol
LogP4.16
Rot. Bonds11

About [[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino] benzoate

[[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino] benzoate (PubChem CID 169437028) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is [[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino] benzoate.

Molecular Properties

Compound Name[[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino] benzoate
PubChem CID169437028
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Name[[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino] benzoate
SMILESCC(C)(C)OC(=O)[C@H](CCCCNOC(=O)c1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H32N2O6/c1-25(2,3)32-23(29)21(27-24(30)31-18-19-12-6-4-7-13-19)16-10-11-17-26-33-22(28)20-14-8-5-9-15-20/h4-9,12-15,21,26H,10-11,16-18H2,1-3H3,(H,27,30)/t21-/m0/s1
InChIKeyQAPGJXKEKZVBNZ-NRFANRHFSA-N
XLogP4.16
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino] benzoate with MolForge

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Related Compounds

tert-butyl 6-amino-2-(phenylmethoxycarbonylamino)hexanoate;hydrochloride
CID 67690188
tert-butyl 2-(phenylmethoxycarbonylamino)-5-sulfanylpentanoate
CID 18957231
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
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
tert-butyl (2R)-5-methylsulfonyloxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 98008795
[[6,6-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino] benzoate
CID 123944877

Frequently Asked Questions

What is the IUPAC name of [[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino] benzoate?
The IUPAC name of [[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino] benzoate (CID 169437028) is [[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino] benzoate.
What is the SMILES notation for [[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino] benzoate?
The canonical SMILES for [[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino] benzoate is CC(C)(C)OC(=O)[C@H](CCCCNOC(=O)c1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of [[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino] benzoate?
The InChIKey is QAPGJXKEKZVBNZ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-25(2,3)32-23(29)21(27-24(30)31-18-19-12-6-4-7-13-19)16-10-11-17-26-33-22(28)20-14-8-5-9-15-20/h4-9,12-15,21,26H,10-11,16-18H2,1-3H3,(H,27,30)/t21-/m0/s1.
What are the key properties of [[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino] benzoate?
[[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino] benzoate has a molecular weight of 456.54 g/mol, XLogP of 4.16, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]amino] benzoate is sourced from PubChem (CID 169437028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).