3-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-2-methyl-3-phenylpropanoic acid

C21H22N2O4 — CID 119219053

IUPAC3-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-2-methyl-3-phenylpropanoic acid
SMILESCC(C(=O)O)C(NC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1
InChIInChI=1S/C21H22N2O4/c1-13(21(26)27)18(14-5-3-2-4-6-14)23-20(25)16-9-11-17(12-10-16)22-19(24)15-7-8-15/h2-6,9-13,15,18H,7-8H2,1H3,(H,22,24)(H,23,25)(H,26,27)
InChIKeyYNJYERYXZKDCNX-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.23
Rot. Bonds7

About 3-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-2-methyl-3-phenylpropanoic acid

3-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-2-methyl-3-phenylpropanoic acid (PubChem CID 119219053) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 3-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-2-methyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-2-methyl-3-phenylpropanoic acid
PubChem CID119219053
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name3-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-2-methyl-3-phenylpropanoic acid
SMILESCC(C(=O)O)C(NC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1
InChIInChI=1S/C21H22N2O4/c1-13(21(26)27)18(14-5-3-2-4-6-14)23-20(25)16-9-11-17(12-10-16)22-19(24)15-7-8-15/h2-6,9-13,15,18H,7-8H2,1H3,(H,22,24)(H,23,25)(H,26,27)
InChIKeyYNJYERYXZKDCNX-UHFFFAOYSA-N
XLogP3.23
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-N,4-N-bis[4-(butan-2-ylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17201637
4-(cyclopropanecarbonylamino)-N-(4-propan-2-ylphenyl)benzamide
CID 26288890
N-[(2S)-1-aminopropan-2-yl]-4-(cyclopropanecarbonylamino)benzamide;hydrochloride
CID 120506326
4-N-(4-acetylphenyl)-1-N-phenylcyclohexane-1,4-dicarboxamide
CID 109150327
4-(cyclopropanecarbonylamino)-N-[3-(1-phenylethoxy)propyl]benzamide
CID 24658372
4-(cyclopropanecarbonylamino)-N-[4-(propan-2-ylcarbamoylamino)phenyl]benzamide
CID 38166430
N-[4-[[(4-phenylbenzoyl)amino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 4507519
N-[4-[[(3S)-3-phenylbutanoyl]amino]phenyl]cyclopropanecarboxamide
CID 40790954
3-[[4-(dimethylsulfamoyl)benzoyl]amino]-2-methyl-3-phenylpropanoic acid
CID 119218999
3-[4-(cyclopropanecarbonylamino)butanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119219157
4-(cyclopropanecarbonylamino)-N-[(1S)-2-(3-hydroxyphenyl)-1-phenylethyl]benzamide
CID 97081272
[2-oxo-2-(1-phenylethylamino)ethyl] 4-(cyclopropanecarbonylamino)benzoate
CID 18085650

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-2-methyl-3-phenylpropanoic acid?
The IUPAC name of 3-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-2-methyl-3-phenylpropanoic acid (CID 119219053) is 3-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-2-methyl-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-2-methyl-3-phenylpropanoic acid?
The canonical SMILES for 3-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-2-methyl-3-phenylpropanoic acid is CC(C(=O)O)C(NC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1.
What is the InChIKey of 3-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-2-methyl-3-phenylpropanoic acid?
The InChIKey is YNJYERYXZKDCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-13(21(26)27)18(14-5-3-2-4-6-14)23-20(25)16-9-11-17(12-10-16)22-19(24)15-7-8-15/h2-6,9-13,15,18H,7-8H2,1H3,(H,22,24)(H,23,25)(H,26,27).
What are the key properties of 3-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-2-methyl-3-phenylpropanoic acid?
3-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-2-methyl-3-phenylpropanoic acid has a molecular weight of 366.42 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(cyclopropanecarbonylamino)benzoyl]amino]-2-methyl-3-phenylpropanoic acid is sourced from PubChem (CID 119219053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).