4-[[3-[4-(methoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid

C23H27N3O7 — CID 175514033

IUPAC4-[[3-[4-(methoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid
SMILESCOC(=O)Nc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C23H27N3O7/c1-23(2,3)33-22(31)26-18(13-14-5-9-17(10-6-14)25-21(30)32-4)19(27)24-16-11-7-15(8-12-16)20(28)29/h5-12,18H,13H2,1-4H3,(H,24,27)(H,25,30)(H,26,31)(H,28,29)
InChIKeyKZLIYIPJMKFOPT-UHFFFAOYSA-N
MW457.48 g/mol
LogP3.64
Rot. Bonds7

About 4-[[3-[4-(methoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid

4-[[3-[4-(methoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid (PubChem CID 175514033) has the molecular formula C23H27N3O7 and a molecular weight of 457.48 g/mol. Its IUPAC name is 4-[[3-[4-(methoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-[4-(methoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid
PubChem CID175514033
Molecular FormulaC23H27N3O7
Molecular Weight457.48 g/mol
Exact Mass457.18
IUPAC Name4-[[3-[4-(methoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid
SMILESCOC(=O)Nc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C23H27N3O7/c1-23(2,3)33-22(31)26-18(13-14-5-9-17(10-6-14)25-21(30)32-4)19(27)24-16-11-7-15(8-12-16)20(28)29/h5-12,18H,13H2,1-4H3,(H,24,27)(H,25,30)(H,26,31)(H,28,29)
InChIKeyKZLIYIPJMKFOPT-UHFFFAOYSA-N
XLogP3.64
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[[3-[4-(methoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid with MolForge

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Related Compounds

4-[[(2S)-3-[4-[2-(2-methoxyethoxy)ethoxycarbonylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid
CID 175514016
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid
CID 175395581
tert-butyl N-[(2S)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 22876187
tert-butyl N-[1-[4-(N'-hydroxycarbamimidoyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 91607496
tert-butyl N-[(2S)-1-anilino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 69346672
tert-butyl 4-[[3-[4-[[2-[2-(2-methoxyethoxy)ethoxy]acetyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
CID 175514026
dimethyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 10742445
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate
CID 52877966
tert-butyl 4-[[3-[4-[3-(dimethylamino)propanoylamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoate
CID 175514007
methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzoate
CID 14855901
tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(2-oxoimidazolidin-1-yl)phenyl]propanoyl]amino]benzoate
CID 175509877
(2R)-3-(4-benzamidophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58794987

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(methoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid?
The IUPAC name of 4-[[3-[4-(methoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid (CID 175514033) is 4-[[3-[4-(methoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-[4-(methoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-[4-(methoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid is COC(=O)Nc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)Nc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[3-[4-(methoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid?
The InChIKey is KZLIYIPJMKFOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O7/c1-23(2,3)33-22(31)26-18(13-14-5-9-17(10-6-14)25-21(30)32-4)19(27)24-16-11-7-15(8-12-16)20(28)29/h5-12,18H,13H2,1-4H3,(H,24,27)(H,25,30)(H,26,31)(H,28,29).
What are the key properties of 4-[[3-[4-(methoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid?
4-[[3-[4-(methoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid has a molecular weight of 457.48 g/mol, XLogP of 3.64, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(methoxycarbonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]benzoic acid is sourced from PubChem (CID 175514033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).