3-[cyclopropylmethyl-(4-formylbenzoyl)amino]propanoic acid

C15H17NO4 — CID 22502304

IUPAC3-[cyclopropylmethyl-(4-formylbenzoyl)amino]propanoic acid
SMILESO=Cc1ccc(C(=O)N(CCC(=O)O)CC2CC2)cc1
InChIInChI=1S/C15H17NO4/c17-10-12-3-5-13(6-4-12)15(20)16(8-7-14(18)19)9-11-1-2-11/h3-6,10-11H,1-2,7-9H2,(H,18,19)
InChIKeyUDIBFUSNXIKUBE-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.83
Rot. Bonds7

About 3-[cyclopropylmethyl-(4-formylbenzoyl)amino]propanoic acid

3-[cyclopropylmethyl-(4-formylbenzoyl)amino]propanoic acid (PubChem CID 22502304) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 3-[cyclopropylmethyl-(4-formylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropylmethyl-(4-formylbenzoyl)amino]propanoic acid
PubChem CID22502304
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name3-[cyclopropylmethyl-(4-formylbenzoyl)amino]propanoic acid
SMILESO=Cc1ccc(C(=O)N(CCC(=O)O)CC2CC2)cc1
InChIInChI=1S/C15H17NO4/c17-10-12-3-5-13(6-4-12)15(20)16(8-7-14(18)19)9-11-1-2-11/h3-6,10-11H,1-2,7-9H2,(H,18,19)
InChIKeyUDIBFUSNXIKUBE-UHFFFAOYSA-N
XLogP1.83
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropylmethyl-(4-formylbenzoyl)amino]propanoic acid?
The IUPAC name of 3-[cyclopropylmethyl-(4-formylbenzoyl)amino]propanoic acid (CID 22502304) is 3-[cyclopropylmethyl-(4-formylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropylmethyl-(4-formylbenzoyl)amino]propanoic acid?
The canonical SMILES for 3-[cyclopropylmethyl-(4-formylbenzoyl)amino]propanoic acid is O=Cc1ccc(C(=O)N(CCC(=O)O)CC2CC2)cc1.
What is the InChIKey of 3-[cyclopropylmethyl-(4-formylbenzoyl)amino]propanoic acid?
The InChIKey is UDIBFUSNXIKUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c17-10-12-3-5-13(6-4-12)15(20)16(8-7-14(18)19)9-11-1-2-11/h3-6,10-11H,1-2,7-9H2,(H,18,19).
What are the key properties of 3-[cyclopropylmethyl-(4-formylbenzoyl)amino]propanoic acid?
3-[cyclopropylmethyl-(4-formylbenzoyl)amino]propanoic acid has a molecular weight of 275.30 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropylmethyl-(4-formylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 22502304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).