4-(propanoylamino)-2-[(4-propan-2-yloxycarbonylbenzoyl)amino]benzoic acid

C21H22N2O6 — CID 23343042

IUPAC4-(propanoylamino)-2-[(4-propan-2-yloxycarbonylbenzoyl)amino]benzoic acid
SMILESCCC(=O)Nc1ccc(C(=O)O)c(NC(=O)c2ccc(C(=O)OC(C)C)cc2)c1
InChIInChI=1S/C21H22N2O6/c1-4-18(24)22-15-9-10-16(20(26)27)17(11-15)23-19(25)13-5-7-14(8-6-13)21(28)29-12(2)3/h5-12H,4H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)
InChIKeyCOOGCYDPBSRHJC-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.55
Rot. Bonds7

About 4-(propanoylamino)-2-[(4-propan-2-yloxycarbonylbenzoyl)amino]benzoic acid

4-(propanoylamino)-2-[(4-propan-2-yloxycarbonylbenzoyl)amino]benzoic acid (PubChem CID 23343042) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is 4-(propanoylamino)-2-[(4-propan-2-yloxycarbonylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name4-(propanoylamino)-2-[(4-propan-2-yloxycarbonylbenzoyl)amino]benzoic acid
PubChem CID23343042
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name4-(propanoylamino)-2-[(4-propan-2-yloxycarbonylbenzoyl)amino]benzoic acid
SMILESCCC(=O)Nc1ccc(C(=O)O)c(NC(=O)c2ccc(C(=O)OC(C)C)cc2)c1
InChIInChI=1S/C21H22N2O6/c1-4-18(24)22-15-9-10-16(20(26)27)17(11-15)23-19(25)13-5-7-14(8-6-13)21(28)29-12(2)3/h5-12H,4H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)
InChIKeyCOOGCYDPBSRHJC-UHFFFAOYSA-N
XLogP3.55
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-(propanoylamino)-2-[(4-propan-2-yloxycarbonylbenzoyl)amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-2-[[4-(propanoylamino)benzoyl]amino]benzoic acid
CID 804402
4-[[5-(propanoylamino)-2-propoxycarbonylphenyl]carbamoyl]benzoic acid
CID 13020073
2,4-bis[(4-methylbenzoyl)amino]benzoic acid
CID 161042789
5-chloro-2-[[4-(propanoylamino)benzoyl]amino]benzoic acid
CID 888716
propan-2-yl 4-[(4-methylbenzoyl)amino]benzoate
CID 718345
N-[2-chloro-5-(propanoylamino)phenyl]-4-ethylbenzamide
CID 2995153
dimethyl 2-[[3-(propanoylamino)benzoyl]amino]benzene-1,4-dicarboxylate
CID 17309543
4-bromo-2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzoic acid
CID 17362944
2-[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethoxy]acetic acid
CID 60662033
N-(3-chloro-4-methylphenyl)-4-(propanoylamino)benzamide
CID 2984948
propan-2-yl 4-(butan-2-ylamino)benzoate
CID 43684062
3-benzamido-4-methyl-N-[4-(propanoylamino)phenyl]benzamide
CID 55788298

Frequently Asked Questions

What is the IUPAC name of 4-(propanoylamino)-2-[(4-propan-2-yloxycarbonylbenzoyl)amino]benzoic acid?
The IUPAC name of 4-(propanoylamino)-2-[(4-propan-2-yloxycarbonylbenzoyl)amino]benzoic acid (CID 23343042) is 4-(propanoylamino)-2-[(4-propan-2-yloxycarbonylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 4-(propanoylamino)-2-[(4-propan-2-yloxycarbonylbenzoyl)amino]benzoic acid?
The canonical SMILES for 4-(propanoylamino)-2-[(4-propan-2-yloxycarbonylbenzoyl)amino]benzoic acid is CCC(=O)Nc1ccc(C(=O)O)c(NC(=O)c2ccc(C(=O)OC(C)C)cc2)c1.
What is the InChIKey of 4-(propanoylamino)-2-[(4-propan-2-yloxycarbonylbenzoyl)amino]benzoic acid?
The InChIKey is COOGCYDPBSRHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-4-18(24)22-15-9-10-16(20(26)27)17(11-15)23-19(25)13-5-7-14(8-6-13)21(28)29-12(2)3/h5-12H,4H2,1-3H3,(H,22,24)(H,23,25)(H,26,27).
What are the key properties of 4-(propanoylamino)-2-[(4-propan-2-yloxycarbonylbenzoyl)amino]benzoic acid?
4-(propanoylamino)-2-[(4-propan-2-yloxycarbonylbenzoyl)amino]benzoic acid has a molecular weight of 398.42 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propanoylamino)-2-[(4-propan-2-yloxycarbonylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 23343042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).