3-[(4-methoxycarbonylphenyl)methyl-pentanoylamino]benzoic acid

C21H23NO5 — CID 67800191

IUPAC3-[(4-methoxycarbonylphenyl)methyl-pentanoylamino]benzoic acid
SMILESCCCCC(=O)N(Cc1ccc(C(=O)OC)cc1)c1cccc(C(=O)O)c1
InChIInChI=1S/C21H23NO5/c1-3-4-8-19(23)22(18-7-5-6-17(13-18)20(24)25)14-15-9-11-16(12-10-15)21(26)27-2/h5-7,9-13H,3-4,8,14H2,1-2H3,(H,24,25)
InChIKeyUKAYGUINGLLNGH-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.89
Rot. Bonds8

About 3-[(4-methoxycarbonylphenyl)methyl-pentanoylamino]benzoic acid

3-[(4-methoxycarbonylphenyl)methyl-pentanoylamino]benzoic acid (PubChem CID 67800191) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 3-[(4-methoxycarbonylphenyl)methyl-pentanoylamino]benzoic acid.

Molecular Properties

Compound Name3-[(4-methoxycarbonylphenyl)methyl-pentanoylamino]benzoic acid
PubChem CID67800191
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name3-[(4-methoxycarbonylphenyl)methyl-pentanoylamino]benzoic acid
SMILESCCCCC(=O)N(Cc1ccc(C(=O)OC)cc1)c1cccc(C(=O)O)c1
InChIInChI=1S/C21H23NO5/c1-3-4-8-19(23)22(18-7-5-6-17(13-18)20(24)25)14-15-9-11-16(12-10-15)21(26)27-2/h5-7,9-13H,3-4,8,14H2,1-2H3,(H,24,25)
InChIKeyUKAYGUINGLLNGH-UHFFFAOYSA-N
XLogP3.89
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 71254804
methyl 3-[4-[(2-methoxy-N-pentanoylanilino)methyl]phenyl]benzoate
CID 134537287
methyl 4-[benzyl(phenyl)carbamoyl]benzoate
CID 24819418
2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 159323400
methyl benzoate;pentane
CID 142510193
methyl 4-[[3-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 160695024
methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate
CID 134584602
N-benzyl-N-(4-methoxyphenyl)hexanamide
CID 60594646
4-(3-methoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 175290504
methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-phenylanilino)methyl]benzoate
CID 140894306
3-[(3-carboxy-3-oxopropanoyl)-(naphthalen-2-ylmethyl)amino]benzoic acid
CID 504949
methyl benzoate;undecan-6-one
CID 174958584

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxycarbonylphenyl)methyl-pentanoylamino]benzoic acid?
The IUPAC name of 3-[(4-methoxycarbonylphenyl)methyl-pentanoylamino]benzoic acid (CID 67800191) is 3-[(4-methoxycarbonylphenyl)methyl-pentanoylamino]benzoic acid.
What is the SMILES notation for 3-[(4-methoxycarbonylphenyl)methyl-pentanoylamino]benzoic acid?
The canonical SMILES for 3-[(4-methoxycarbonylphenyl)methyl-pentanoylamino]benzoic acid is CCCCC(=O)N(Cc1ccc(C(=O)OC)cc1)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(4-methoxycarbonylphenyl)methyl-pentanoylamino]benzoic acid?
The InChIKey is UKAYGUINGLLNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-3-4-8-19(23)22(18-7-5-6-17(13-18)20(24)25)14-15-9-11-16(12-10-15)21(26)27-2/h5-7,9-13H,3-4,8,14H2,1-2H3,(H,24,25).
What are the key properties of 3-[(4-methoxycarbonylphenyl)methyl-pentanoylamino]benzoic acid?
3-[(4-methoxycarbonylphenyl)methyl-pentanoylamino]benzoic acid has a molecular weight of 369.42 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxycarbonylphenyl)methyl-pentanoylamino]benzoic acid is sourced from PubChem (CID 67800191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).