2-methylpropyl 3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoate

C28H30N2O5 — CID 91699939

IUPAC2-methylpropyl 3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoate
SMILESCC(C)COC(=O)c1cccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C28H30N2O5/c1-20(2)18-34-27(32)23-14-9-15-24(17-23)29-26(31)25(16-21-10-5-3-6-11-21)30-28(33)35-19-22-12-7-4-8-13-22/h3-15,17,20,25H,16,18-19H2,1-2H3,(H,29,31)(H,30,33)
InChIKeyFULWOASQCUXJBJ-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.98
Rot. Bonds10

About 2-methylpropyl 3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoate

2-methylpropyl 3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoate (PubChem CID 91699939) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-methylpropyl 3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoate
PubChem CID91699939
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name2-methylpropyl 3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoate
SMILESCC(C)COC(=O)c1cccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C28H30N2O5/c1-20(2)18-34-27(32)23-14-9-15-24(17-23)29-26(31)25(16-21-10-5-3-6-11-21)30-28(33)35-19-22-12-7-4-8-13-22/h3-15,17,20,25H,16,18-19H2,1-2H3,(H,29,31)(H,30,33)
InChIKeyFULWOASQCUXJBJ-UHFFFAOYSA-N
XLogP4.98
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(2S)-1-(3-acetylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 7613158
benzyl N-[1-(3-hydroxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 91699856
2-methylpropyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoate
CID 91699658
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-(3-acetylanilino)-5-methyl-1,2-dioxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 162651583
methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzoate
CID 14855901
benzyl N-[1-(3,4-dimethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 43007898
2-methylpropyl 3-benzamidobenzoate
CID 691358
2-methylpropyl N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 142588377
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 162645637
benzyl N-[(2S)-1-(3-acetylanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 9209593
benzyl N-[(2S)-1-oxo-3-phenyl-1-(pyridin-3-ylamino)propan-2-yl]carbamate
CID 25392424
2-(2-methylpropoxy)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid
CID 22843570

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoate?
The IUPAC name of 2-methylpropyl 3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoate (CID 91699939) is 2-methylpropyl 3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoate.
What is the SMILES notation for 2-methylpropyl 3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoate?
The canonical SMILES for 2-methylpropyl 3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoate is CC(C)COC(=O)c1cccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)c1.
What is the InChIKey of 2-methylpropyl 3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoate?
The InChIKey is FULWOASQCUXJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-20(2)18-34-27(32)23-14-9-15-24(17-23)29-26(31)25(16-21-10-5-3-6-11-21)30-28(33)35-19-22-12-7-4-8-13-22/h3-15,17,20,25H,16,18-19H2,1-2H3,(H,29,31)(H,30,33).
What are the key properties of 2-methylpropyl 3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoate?
2-methylpropyl 3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoate has a molecular weight of 474.56 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]benzoate is sourced from PubChem (CID 91699939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).