3-[[4-[2-(cyclopentylmethyl)butanoylamino]benzoyl]amino]propanoic acid

C20H28N2O4 — CID 119222956

IUPAC3-[[4-[2-(cyclopentylmethyl)butanoylamino]benzoyl]amino]propanoic acid
SMILESCCC(CC1CCCC1)C(=O)Nc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C20H28N2O4/c1-2-15(13-14-5-3-4-6-14)20(26)22-17-9-7-16(8-10-17)19(25)21-12-11-18(23)24/h7-10,14-15H,2-6,11-13H2,1H3,(H,21,25)(H,22,26)(H,23,24)
InChIKeyXFNPQJJWYMTSJZ-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.44
Rot. Bonds9

About 3-[[4-[2-(cyclopentylmethyl)butanoylamino]benzoyl]amino]propanoic acid

3-[[4-[2-(cyclopentylmethyl)butanoylamino]benzoyl]amino]propanoic acid (PubChem CID 119222956) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 3-[[4-[2-(cyclopentylmethyl)butanoylamino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-(cyclopentylmethyl)butanoylamino]benzoyl]amino]propanoic acid
PubChem CID119222956
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name3-[[4-[2-(cyclopentylmethyl)butanoylamino]benzoyl]amino]propanoic acid
SMILESCCC(CC1CCCC1)C(=O)Nc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C20H28N2O4/c1-2-15(13-14-5-3-4-6-14)20(26)22-17-9-7-16(8-10-17)19(25)21-12-11-18(23)24/h7-10,14-15H,2-6,11-13H2,1H3,(H,21,25)(H,22,26)(H,23,24)
InChIKeyXFNPQJJWYMTSJZ-UHFFFAOYSA-N
XLogP3.44
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-(2-cyclopentyloxybutanoylamino)benzoyl]amino]propanoic acid
CID 119222959
N-[2-(cyclopropanecarbonylamino)ethyl]-4-(2-ethylbutanoylamino)benzamide
CID 121062485
3-[[4-(3-cyclopropylpropanoylamino)benzoyl]amino]propanoic acid
CID 119223043
3-[[4-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoyl]amino]propanoic acid
CID 119222954
3-[[4-[(2-cyclopentylsulfonylacetyl)amino]benzoyl]amino]propanoic acid
CID 119223026
N-(6-amino-3-pyridinyl)-2-(cyclopentylmethyl)butanamide;hydrochloride
CID 119515073
N-(3-butoxypropyl)-4-(2-ethylbutanoylamino)benzamide
CID 17309234
3-[[4-[2-(4-cyclohexylphenyl)-3-(4-methylanilino)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 67489002
3-[[4-[[2-(oxan-2-yl)acetyl]amino]benzoyl]amino]propanoic acid
CID 120687029
3-[[4-(methylamino)benzoyl]amino]propanoic acid
CID 119092205
3-[[4-[3-anilino-2-(4-cyclohexylphenyl)-3-oxopropyl]benzoyl]amino]propanoic acid
CID 20742322
3-[[4-[[2-(cyclohexylcarbamoylamino)acetyl]amino]benzoyl]amino]propanoic acid
CID 119223003

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(cyclopentylmethyl)butanoylamino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-(cyclopentylmethyl)butanoylamino]benzoyl]amino]propanoic acid (CID 119222956) is 3-[[4-[2-(cyclopentylmethyl)butanoylamino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-(cyclopentylmethyl)butanoylamino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-(cyclopentylmethyl)butanoylamino]benzoyl]amino]propanoic acid is CCC(CC1CCCC1)C(=O)Nc1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[2-(cyclopentylmethyl)butanoylamino]benzoyl]amino]propanoic acid?
The InChIKey is XFNPQJJWYMTSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-2-15(13-14-5-3-4-6-14)20(26)22-17-9-7-16(8-10-17)19(25)21-12-11-18(23)24/h7-10,14-15H,2-6,11-13H2,1H3,(H,21,25)(H,22,26)(H,23,24).
What are the key properties of 3-[[4-[2-(cyclopentylmethyl)butanoylamino]benzoyl]amino]propanoic acid?
3-[[4-[2-(cyclopentylmethyl)butanoylamino]benzoyl]amino]propanoic acid has a molecular weight of 360.45 g/mol, XLogP of 3.44, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(cyclopentylmethyl)butanoylamino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 119222956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).