(E)-3-[3-[2-(aminomethyl)butanoylamino]phenyl]prop-2-enoic acid

C14H18N2O3 — CID 115339673

IUPAC(E)-3-[3-[2-(aminomethyl)butanoylamino]phenyl]prop-2-enoic acid
SMILESCCC(CN)C(=O)Nc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C14H18N2O3/c1-2-11(9-15)14(19)16-12-5-3-4-10(8-12)6-7-13(17)18/h3-8,11H,2,9,15H2,1H3,(H,16,19)(H,17,18)/b7-6+
InChIKeySWDYDBRBSMOGBZ-VOTSOKGWSA-N
MW262.31 g/mol
LogP1.71
Rot. Bonds6

About (E)-3-[3-[2-(aminomethyl)butanoylamino]phenyl]prop-2-enoic acid

(E)-3-[3-[2-(aminomethyl)butanoylamino]phenyl]prop-2-enoic acid (PubChem CID 115339673) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is (E)-3-[3-[2-(aminomethyl)butanoylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-(aminomethyl)butanoylamino]phenyl]prop-2-enoic acid
PubChem CID115339673
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name(E)-3-[3-[2-(aminomethyl)butanoylamino]phenyl]prop-2-enoic acid
SMILESCCC(CN)C(=O)Nc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C14H18N2O3/c1-2-11(9-15)14(19)16-12-5-3-4-10(8-12)6-7-13(17)18/h3-8,11H,2,9,15H2,1H3,(H,16,19)(H,17,18)/b7-6+
InChIKeySWDYDBRBSMOGBZ-VOTSOKGWSA-N
XLogP1.71
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.71
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

(E)-3-[3-[(2-amino-3-methylpentanoyl)amino]phenyl]prop-2-enoic acid
CID 115339681
N-(3-acetylphenyl)-2-(aminomethyl)butanamide
CID 65229339
(E)-3-[3-[(2-amino-4-methylpentanoyl)amino]phenyl]prop-2-enoic acid
CID 115339756
3-[3-(propanoylamino)phenyl]prop-2-enoic acid
CID 76907771
(E)-3-[3-[(2-amino-3,3-dimethylbutanoyl)amino]phenyl]prop-2-enoic acid
CID 115867128
(E)-3-[4-[2-(aminomethyl)pentanoylamino]phenyl]prop-2-enoic acid
CID 115342316
(E)-3-[3-(2-methylbutylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340887
(E)-3-[3-(4-aminobutanoylamino)phenyl]prop-2-enoic acid
CID 115339757
(E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340518
2-(aminomethyl)-N-(4-phenylphenyl)butanamide
CID 62254928
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid
CID 72524578
(E)-3-[3-(acetylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91682939

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-(aminomethyl)butanoylamino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-(aminomethyl)butanoylamino]phenyl]prop-2-enoic acid (CID 115339673) is (E)-3-[3-[2-(aminomethyl)butanoylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-(aminomethyl)butanoylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-(aminomethyl)butanoylamino]phenyl]prop-2-enoic acid is CCC(CN)C(=O)Nc1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-[2-(aminomethyl)butanoylamino]phenyl]prop-2-enoic acid?
The InChIKey is SWDYDBRBSMOGBZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-2-11(9-15)14(19)16-12-5-3-4-10(8-12)6-7-13(17)18/h3-8,11H,2,9,15H2,1H3,(H,16,19)(H,17,18)/b7-6+.
What are the key properties of (E)-3-[3-[2-(aminomethyl)butanoylamino]phenyl]prop-2-enoic acid?
(E)-3-[3-[2-(aminomethyl)butanoylamino]phenyl]prop-2-enoic acid has a molecular weight of 262.31 g/mol, XLogP of 1.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-(aminomethyl)butanoylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 115339673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).