benzyl 3-[4-(3-formylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate

C28H29NO5 — CID 87950285

IUPACbenzyl 3-[4-(3-formylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
SMILESCC(C)(C)OC(=O)Nc1cc(CCC(=O)OCc2ccccc2)ccc1-c1cccc(C=O)c1
InChIInChI=1S/C28H29NO5/c1-28(2,3)34-27(32)29-25-17-20(12-14-24(25)23-11-7-10-22(16-23)18-30)13-15-26(31)33-19-21-8-5-4-6-9-21/h4-12,14,16-18H,13,15,19H2,1-3H3,(H,29,32)
InChIKeyXGECDMNUSOWOBH-UHFFFAOYSA-N
MW459.54 g/mol
LogP6.19
Rot. Bonds8

About benzyl 3-[4-(3-formylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate

benzyl 3-[4-(3-formylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate (PubChem CID 87950285) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is benzyl 3-[4-(3-formylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate.

Molecular Properties

Compound Namebenzyl 3-[4-(3-formylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
PubChem CID87950285
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Namebenzyl 3-[4-(3-formylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate
SMILESCC(C)(C)OC(=O)Nc1cc(CCC(=O)OCc2ccccc2)ccc1-c1cccc(C=O)c1
InChIInChI=1S/C28H29NO5/c1-28(2,3)34-27(32)29-25-17-20(12-14-24(25)23-11-7-10-22(16-23)18-30)13-15-26(31)33-19-21-8-5-4-6-9-21/h4-12,14,16-18H,13,15,19H2,1-3H3,(H,29,32)
InChIKeyXGECDMNUSOWOBH-UHFFFAOYSA-N
XLogP6.19
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(5-amino-2-phenylphenyl)carbamate
CID 68789510
benzyl 3-(3-tert-butylphenyl)propanoate
CID 57323126
2-[3-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-formylbenzoic acid
CID 167111852
ethyl 3-[2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]propanoate
CID 10715833
methyl 3-[4-(3-formylphenyl)phenyl]propanoate
CID 88941399
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate
CID 169156870
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
benzyl 3-[4-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoate
CID 70398626
benzyl 5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 3785894
benzyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 59029639
tert-butyl N-[4-formyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 22563949

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-(3-formylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate?
The IUPAC name of benzyl 3-[4-(3-formylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate (CID 87950285) is benzyl 3-[4-(3-formylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate.
What is the SMILES notation for benzyl 3-[4-(3-formylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate?
The canonical SMILES for benzyl 3-[4-(3-formylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate is CC(C)(C)OC(=O)Nc1cc(CCC(=O)OCc2ccccc2)ccc1-c1cccc(C=O)c1.
What is the InChIKey of benzyl 3-[4-(3-formylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate?
The InChIKey is XGECDMNUSOWOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5/c1-28(2,3)34-27(32)29-25-17-20(12-14-24(25)23-11-7-10-22(16-23)18-30)13-15-26(31)33-19-21-8-5-4-6-9-21/h4-12,14,16-18H,13,15,19H2,1-3H3,(H,29,32).
What are the key properties of benzyl 3-[4-(3-formylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate?
benzyl 3-[4-(3-formylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate has a molecular weight of 459.54 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[4-(3-formylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoate is sourced from PubChem (CID 87950285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).