4-[[5-(propanoylamino)-2-propoxycarbonylphenyl]carbamoyl]benzoic acid

C21H22N2O6 — CID 13020073

IUPAC4-[[5-(propanoylamino)-2-propoxycarbonylphenyl]carbamoyl]benzoic acid
SMILESCCCOC(=O)c1ccc(NC(=O)CC)cc1NC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H22N2O6/c1-3-11-29-21(28)16-10-9-15(22-18(24)4-2)12-17(16)23-19(25)13-5-7-14(8-6-13)20(26)27/h5-10,12H,3-4,11H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)
InChIKeyMFIGXDNVMFEFDX-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.55
Rot. Bonds8

About 4-[[5-(propanoylamino)-2-propoxycarbonylphenyl]carbamoyl]benzoic acid

4-[[5-(propanoylamino)-2-propoxycarbonylphenyl]carbamoyl]benzoic acid (PubChem CID 13020073) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is 4-[[5-(propanoylamino)-2-propoxycarbonylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-(propanoylamino)-2-propoxycarbonylphenyl]carbamoyl]benzoic acid
PubChem CID13020073
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name4-[[5-(propanoylamino)-2-propoxycarbonylphenyl]carbamoyl]benzoic acid
SMILESCCCOC(=O)c1ccc(NC(=O)CC)cc1NC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H22N2O6/c1-3-11-29-21(28)16-10-9-15(22-18(24)4-2)12-17(16)23-19(25)13-5-7-14(8-6-13)20(26)27/h5-10,12H,3-4,11H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)
InChIKeyMFIGXDNVMFEFDX-UHFFFAOYSA-N
XLogP3.55
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
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

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Related Compounds

4-(propanoylamino)-2-[(4-propan-2-yloxycarbonylbenzoyl)amino]benzoic acid
CID 23343042
4-chloro-2-[[4-(propanoylamino)benzoyl]amino]benzoic acid
CID 804402
dimethyl 2-[[3-(propanoylamino)benzoyl]amino]benzene-1,4-dicarboxylate
CID 17309543
N-[2-chloro-5-(propanoylamino)phenyl]-4-ethylbenzamide
CID 2995153
propyl 4-[[2-[4-(propanoylamino)anilino]acetyl]amino]benzoate
CID 54835426
5-chloro-2-[[4-(propanoylamino)benzoyl]amino]benzoic acid
CID 888716
N-[2-chloro-5-(propanoylamino)phenyl]-4-pentoxybenzamide
CID 55799104
2,4-bis[(4-methylbenzoyl)amino]benzoic acid
CID 161042789
propyl 3-[[4-(2-oxo-2-phenylacetyl)benzoyl]amino]benzoate
CID 2787450
5-[(4-butoxycarbonylbenzoyl)amino]-2-hydroxybenzoic acid
CID 152557915
N-[4-(2,4-dimethylphenyl)-3-methylphenyl]-4-propanoylbenzamide;propyl 4-propanoylbenzoate
CID 90842878
methyl 2-methyl-3-[[4-(propanoylamino)benzoyl]amino]benzoate
CID 17341399

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(propanoylamino)-2-propoxycarbonylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 4-[[5-(propanoylamino)-2-propoxycarbonylphenyl]carbamoyl]benzoic acid (CID 13020073) is 4-[[5-(propanoylamino)-2-propoxycarbonylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 4-[[5-(propanoylamino)-2-propoxycarbonylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 4-[[5-(propanoylamino)-2-propoxycarbonylphenyl]carbamoyl]benzoic acid is CCCOC(=O)c1ccc(NC(=O)CC)cc1NC(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[5-(propanoylamino)-2-propoxycarbonylphenyl]carbamoyl]benzoic acid?
The InChIKey is MFIGXDNVMFEFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-3-11-29-21(28)16-10-9-15(22-18(24)4-2)12-17(16)23-19(25)13-5-7-14(8-6-13)20(26)27/h5-10,12H,3-4,11H2,1-2H3,(H,22,24)(H,23,25)(H,26,27).
What are the key properties of 4-[[5-(propanoylamino)-2-propoxycarbonylphenyl]carbamoyl]benzoic acid?
4-[[5-(propanoylamino)-2-propoxycarbonylphenyl]carbamoyl]benzoic acid has a molecular weight of 398.42 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(propanoylamino)-2-propoxycarbonylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 13020073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).