3-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]-3-phenylpropanoic acid

C22H26N2O4 — CID 119166883

IUPAC3-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)(C)CNC(=O)c1ccc(C(=O)NC(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C22H26N2O4/c1-22(2,3)14-23-20(27)16-9-11-17(12-10-16)21(28)24-18(13-19(25)26)15-7-5-4-6-8-15/h4-12,18H,13-14H2,1-3H3,(H,23,27)(H,24,28)(H,25,26)
InChIKeyMTSSADNGDLIZFL-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.41
Rot. Bonds7

About 3-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]-3-phenylpropanoic acid

3-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 119166883) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]-3-phenylpropanoic acid
PubChem CID119166883
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name3-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)(C)CNC(=O)c1ccc(C(=O)NC(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C22H26N2O4/c1-22(2,3)14-23-20(27)16-9-11-17(12-10-16)21(28)24-18(13-19(25)26)15-7-5-4-6-8-15/h4-12,18H,13-14H2,1-3H3,(H,23,27)(H,24,28)(H,25,26)
InChIKeyMTSSADNGDLIZFL-UHFFFAOYSA-N
XLogP3.41
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzamido-3-phenylpropanoic acid
CID 2834576
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098
(3R)-3-phenyl-3-[(4-propan-2-yloxybenzoyl)amino]propanoic acid
CID 40514082
methyl 3-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoate
CID 46637564
1-N,4-N-bis(1-phenylpropyl)benzene-1,4-dicarboxamide
CID 43912072
N-[(1S)-3-(ethylamino)-3-oxo-1-phenylpropyl]benzamide
CID 94041793
(3R)-3-benzamido-3-(4-fluorophenyl)propanoic acid
CID 717556
3-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 4558174
(3R)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 1271474
3-[(3-fluoro-4-methylbenzoyl)amino]-3-phenylpropanoic acid
CID 16777891
N-[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]benzamide
CID 40591318
methyl (3R)-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 2054812

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]-3-phenylpropanoic acid (CID 119166883) is 3-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]-3-phenylpropanoic acid is CC(C)(C)CNC(=O)c1ccc(C(=O)NC(CC(=O)O)c2ccccc2)cc1.
What is the InChIKey of 3-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is MTSSADNGDLIZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-22(2,3)14-23-20(27)16-9-11-17(12-10-16)21(28)24-18(13-19(25)26)15-7-5-4-6-8-15/h4-12,18H,13-14H2,1-3H3,(H,23,27)(H,24,28)(H,25,26).
What are the key properties of 3-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]-3-phenylpropanoic acid?
3-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 382.46 g/mol, XLogP of 3.41, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 119166883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).