(E)-3-[4-[3-(cyclopropylamino)propanoylamino]phenyl]prop-2-enoic acid

C15H18N2O3 — CID 115342324

IUPAC(E)-3-[4-[3-(cyclopropylamino)propanoylamino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)CCNC2CC2)cc1
InChIInChI=1S/C15H18N2O3/c18-14(9-10-16-12-6-7-12)17-13-4-1-11(2-5-13)3-8-15(19)20/h1-5,8,12,16H,6-7,9-10H2,(H,17,18)(H,19,20)/b8-3+
InChIKeyRSOIIICOECAAKG-FPYGCLRLSA-N
MW274.32 g/mol
LogP1.87
Rot. Bonds7

About (E)-3-[4-[3-(cyclopropylamino)propanoylamino]phenyl]prop-2-enoic acid

(E)-3-[4-[3-(cyclopropylamino)propanoylamino]phenyl]prop-2-enoic acid (PubChem CID 115342324) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (E)-3-[4-[3-(cyclopropylamino)propanoylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-(cyclopropylamino)propanoylamino]phenyl]prop-2-enoic acid
PubChem CID115342324
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(E)-3-[4-[3-(cyclopropylamino)propanoylamino]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(NC(=O)CCNC2CC2)cc1
InChIInChI=1S/C15H18N2O3/c18-14(9-10-16-12-6-7-12)17-13-4-1-11(2-5-13)3-8-15(19)20/h1-5,8,12,16H,6-7,9-10H2,(H,17,18)(H,19,20)/b8-3+
InChIKeyRSOIIICOECAAKG-FPYGCLRLSA-N
XLogP1.87
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-3-(cyclopropylamino)propanamide
CID 60723258
5-[4-[(E)-2-carboxyethenyl]anilino]-5-oxopentanoic acid
CID 155177048
(E)-3-[4-[(2-cyclobutylacetyl)amino]phenyl]prop-2-enoic acid
CID 103925644
3-[4-(6-oxoheptanoylamino)phenyl]prop-2-enoic acid
CID 54350030
(Z)-3-[4-(pent-4-enoylamino)phenyl]prop-2-enoic acid
CID 129407556
N-(4-acetylphenyl)-3-(cyclopropylamino)propanamide
CID 61258440
3-(cyclopropylamino)-N-(4-methylsulfanylphenyl)propanamide
CID 60842098
3-[4-(decanoylamino)phenyl]prop-2-enoic acid
CID 70242495
(E)-3-[4-(3-phenylpropanoylamino)phenyl]prop-2-enoic acid
CID 45387481
3-(cyclopropylamino)-N-(4-propylphenyl)propanamide
CID 54924971
N-(4-chlorophenyl)-3-(cyclopentylamino)propanamide
CID 109013697
3-(cyclopropylamino)-N-[4-(methoxymethyl)phenyl]propanamide
CID 114253132

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-(cyclopropylamino)propanoylamino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-(cyclopropylamino)propanoylamino]phenyl]prop-2-enoic acid (CID 115342324) is (E)-3-[4-[3-(cyclopropylamino)propanoylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-(cyclopropylamino)propanoylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-(cyclopropylamino)propanoylamino]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(NC(=O)CCNC2CC2)cc1.
What is the InChIKey of (E)-3-[4-[3-(cyclopropylamino)propanoylamino]phenyl]prop-2-enoic acid?
The InChIKey is RSOIIICOECAAKG-FPYGCLRLSA-N. The full InChI is InChI=1S/C15H18N2O3/c18-14(9-10-16-12-6-7-12)17-13-4-1-11(2-5-13)3-8-15(19)20/h1-5,8,12,16H,6-7,9-10H2,(H,17,18)(H,19,20)/b8-3+.
What are the key properties of (E)-3-[4-[3-(cyclopropylamino)propanoylamino]phenyl]prop-2-enoic acid?
(E)-3-[4-[3-(cyclopropylamino)propanoylamino]phenyl]prop-2-enoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.87, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(cyclopropylamino)propanoylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 115342324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).