benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-oxobutyl)phenyl]carbamate

C23H28N2O5 — CID 23291005

IUPACbenzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-oxobutyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(NC(=O)OCc2ccccc2)ccc1CCCC=O
InChIInChI=1S/C23H28N2O5/c1-23(2,3)30-22(28)25-20-15-19(13-12-18(20)11-7-8-14-26)24-21(27)29-16-17-9-5-4-6-10-17/h4-6,9-10,12-15H,7-8,11,16H2,1-3H3,(H,24,27)(H,25,28)
InChIKeySEKYCHHFFYIDEI-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.30
Rot. Bonds8

About benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-oxobutyl)phenyl]carbamate

benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-oxobutyl)phenyl]carbamate (PubChem CID 23291005) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-oxobutyl)phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-oxobutyl)phenyl]carbamate
PubChem CID23291005
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Namebenzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-oxobutyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(NC(=O)OCc2ccccc2)ccc1CCCC=O
InChIInChI=1S/C23H28N2O5/c1-23(2,3)30-22(28)25-20-15-19(13-12-18(20)11-7-8-14-26)24-21(27)29-16-17-9-5-4-6-10-17/h4-6,9-10,12-15H,7-8,11,16H2,1-3H3,(H,24,27)(H,25,28)
InChIKeySEKYCHHFFYIDEI-UHFFFAOYSA-N
XLogP5.30
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)benzoic acid
CID 23290973
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
CID 138515500
benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamate
CID 68540844
benzyl N-[3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
CID 138515356
tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 545458
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674
tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
CID 174964106
benzyl N-(2-ethyl-5-methylphenyl)carbamate
CID 174585145
benzyl N-[2-methoxy-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]carbamate
CID 14304942
benzyl N-(3-formyl-4-methylphenyl)carbamate
CID 123875597
benzyl 2,2-bis[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 86648876

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-oxobutyl)phenyl]carbamate?
The IUPAC name of benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-oxobutyl)phenyl]carbamate (CID 23291005) is benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-oxobutyl)phenyl]carbamate.
What is the SMILES notation for benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-oxobutyl)phenyl]carbamate?
The canonical SMILES for benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-oxobutyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(NC(=O)OCc2ccccc2)ccc1CCCC=O.
What is the InChIKey of benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-oxobutyl)phenyl]carbamate?
The InChIKey is SEKYCHHFFYIDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-23(2,3)30-22(28)25-20-15-19(13-12-18(20)11-7-8-14-26)24-21(27)29-16-17-9-5-4-6-10-17/h4-6,9-10,12-15H,7-8,11,16H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-oxobutyl)phenyl]carbamate?
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-oxobutyl)phenyl]carbamate has a molecular weight of 412.49 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-oxobutyl)phenyl]carbamate is sourced from PubChem (CID 23291005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).