3-[2-[(2-cyclohexylacetyl)amino]propanoylamino]benzoic acid

C18H24N2O4 — CID 119219531

IUPAC3-[2-[(2-cyclohexylacetyl)amino]propanoylamino]benzoic acid
SMILESCC(NC(=O)CC1CCCCC1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C18H24N2O4/c1-12(19-16(21)10-13-6-3-2-4-7-13)17(22)20-15-9-5-8-14(11-15)18(23)24/h5,8-9,11-13H,2-4,6-7,10H2,1H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyUIIYGMWPPBXXCZ-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.80
Rot. Bonds6

About 3-[2-[(2-cyclohexylacetyl)amino]propanoylamino]benzoic acid

3-[2-[(2-cyclohexylacetyl)amino]propanoylamino]benzoic acid (PubChem CID 119219531) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 3-[2-[(2-cyclohexylacetyl)amino]propanoylamino]benzoic acid.

Molecular Properties

Compound Name3-[2-[(2-cyclohexylacetyl)amino]propanoylamino]benzoic acid
PubChem CID119219531
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name3-[2-[(2-cyclohexylacetyl)amino]propanoylamino]benzoic acid
SMILESCC(NC(=O)CC1CCCCC1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C18H24N2O4/c1-12(19-16(21)10-13-6-3-2-4-7-13)17(22)20-15-9-5-8-14(11-15)18(23)24/h5,8-9,11-13H,2-4,6-7,10H2,1H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyUIIYGMWPPBXXCZ-UHFFFAOYSA-N
XLogP2.80
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-cycloheptylacetyl)amino]benzoic acid
CID 115909872
3-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-4-propan-2-yloxybenzoic acid
CID 119196283
3-(2-acetamidopropanoylamino)benzoic acid
CID 43350881
N-butan-2-yl-3-[(2-cyclopentylacetyl)amino]benzamide
CID 54786138
N-[3-[1-[(2-cyclohexylacetyl)amino]ethyl]phenyl]benzamide
CID 46456437
4-[2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]ethyl]benzoic acid
CID 119168621
3-[[3-(ethylamino)-2-methylpropanoyl]amino]benzoic acid
CID 62852213
2-[(2-cyclohexylacetyl)amino]-N-[1-(methylamino)-1-oxopropan-2-yl]propanamide
CID 51103870
N-[3-[(2-cyclopentylacetyl)amino]phenyl]benzamide
CID 54786112
3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]benzoic acid
CID 165482203
(2S)-2-[(2-cyclohexylacetyl)amino]-N-[(2-hydroxyphenyl)methyl]propanamide
CID 95305329
(2S)-2-[(2-cyclohexylacetyl)amino]propanoic acid
CID 51604978

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-cyclohexylacetyl)amino]propanoylamino]benzoic acid?
The IUPAC name of 3-[2-[(2-cyclohexylacetyl)amino]propanoylamino]benzoic acid (CID 119219531) is 3-[2-[(2-cyclohexylacetyl)amino]propanoylamino]benzoic acid.
What is the SMILES notation for 3-[2-[(2-cyclohexylacetyl)amino]propanoylamino]benzoic acid?
The canonical SMILES for 3-[2-[(2-cyclohexylacetyl)amino]propanoylamino]benzoic acid is CC(NC(=O)CC1CCCCC1)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-[(2-cyclohexylacetyl)amino]propanoylamino]benzoic acid?
The InChIKey is UIIYGMWPPBXXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-12(19-16(21)10-13-6-3-2-4-7-13)17(22)20-15-9-5-8-14(11-15)18(23)24/h5,8-9,11-13H,2-4,6-7,10H2,1H3,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 3-[2-[(2-cyclohexylacetyl)amino]propanoylamino]benzoic acid?
3-[2-[(2-cyclohexylacetyl)amino]propanoylamino]benzoic acid has a molecular weight of 332.40 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-cyclohexylacetyl)amino]propanoylamino]benzoic acid is sourced from PubChem (CID 119219531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).