3-[[4-(3-cyclopropylpropanoylamino)benzoyl]amino]propanoic acid

C16H20N2O4 — CID 119223043

IUPAC3-[[4-(3-cyclopropylpropanoylamino)benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(NC(=O)CCC2CC2)cc1
InChIInChI=1S/C16H20N2O4/c19-14(8-3-11-1-2-11)18-13-6-4-12(5-7-13)16(22)17-10-9-15(20)21/h4-7,11H,1-3,8-10H2,(H,17,22)(H,18,19)(H,20,21)
InChIKeyPSXBBLSUDWHVNE-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.02
Rot. Bonds8

About 3-[[4-(3-cyclopropylpropanoylamino)benzoyl]amino]propanoic acid

3-[[4-(3-cyclopropylpropanoylamino)benzoyl]amino]propanoic acid (PubChem CID 119223043) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 3-[[4-(3-cyclopropylpropanoylamino)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(3-cyclopropylpropanoylamino)benzoyl]amino]propanoic acid
PubChem CID119223043
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name3-[[4-(3-cyclopropylpropanoylamino)benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(NC(=O)CCC2CC2)cc1
InChIInChI=1S/C16H20N2O4/c19-14(8-3-11-1-2-11)18-13-6-4-12(5-7-13)16(22)17-10-9-15(20)21/h4-7,11H,1-3,8-10H2,(H,17,22)(H,18,19)(H,20,21)
InChIKeyPSXBBLSUDWHVNE-UHFFFAOYSA-N
XLogP2.02
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(3-cyclobutylpropanoylamino)benzoyl]amino]acetic acid
CID 120522605
3-[[4-[(2-cyclopentylsulfonylacetyl)amino]benzoyl]amino]propanoic acid
CID 119223026
2-[[4-(4-cyclopentylbutanoylamino)benzoyl]amino]acetic acid
CID 119220510
4-(3-cyclohexylpropanoylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 46803503
3-[[4-[[2-(4-methylpiperidin-1-yl)acetyl]amino]benzoyl]amino]propanoic acid
CID 39182729
3-[[4-[[2-(oxan-2-yl)acetyl]amino]benzoyl]amino]propanoic acid
CID 120687029
3-[[4-[(5-oxo-5-phenylpentanoyl)amino]benzoyl]amino]propanoic acid
CID 108807616
3-[[4-[[2-(cyclohexylcarbamoylamino)acetyl]amino]benzoyl]amino]propanoic acid
CID 119223003
N-[2-[[4-(3-cyclohexylpropanoylamino)benzoyl]amino]ethyl]oxolane-2-carboxamide
CID 121062677
N-[3-(4-bromoanilino)-3-oxopropyl]-4-(cyclopropanecarbonylamino)benzamide
CID 52718973
3-[[4-(carbamothioylamino)benzoyl]amino]propanoic acid
CID 169356062
3-[[4-[[4-(4-methoxyphenyl)-4-oxobutanoyl]amino]benzoyl]amino]propanoic acid
CID 108807821

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-cyclopropylpropanoylamino)benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-(3-cyclopropylpropanoylamino)benzoyl]amino]propanoic acid (CID 119223043) is 3-[[4-(3-cyclopropylpropanoylamino)benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(3-cyclopropylpropanoylamino)benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(3-cyclopropylpropanoylamino)benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(NC(=O)CCC2CC2)cc1.
What is the InChIKey of 3-[[4-(3-cyclopropylpropanoylamino)benzoyl]amino]propanoic acid?
The InChIKey is PSXBBLSUDWHVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c19-14(8-3-11-1-2-11)18-13-6-4-12(5-7-13)16(22)17-10-9-15(20)21/h4-7,11H,1-3,8-10H2,(H,17,22)(H,18,19)(H,20,21).
What are the key properties of 3-[[4-(3-cyclopropylpropanoylamino)benzoyl]amino]propanoic acid?
3-[[4-(3-cyclopropylpropanoylamino)benzoyl]amino]propanoic acid has a molecular weight of 304.35 g/mol, XLogP of 2.02, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-cyclopropylpropanoylamino)benzoyl]amino]propanoic acid is sourced from PubChem (CID 119223043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).