(E)-3-[4-[2-(aminomethyl)pentanoylamino]phenyl]prop-2-enoic acid

C15H20N2O3 — CID 115342316

IUPAC(E)-3-[4-[2-(aminomethyl)pentanoylamino]phenyl]prop-2-enoic acid
SMILESCCCC(CN)C(=O)Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C15H20N2O3/c1-2-3-12(10-16)15(20)17-13-7-4-11(5-8-13)6-9-14(18)19/h4-9,12H,2-3,10,16H2,1H3,(H,17,20)(H,18,19)/b9-6+
InChIKeyUGMUHFFSLCMGDA-RMKNXTFCSA-N
MW276.34 g/mol
LogP2.10
Rot. Bonds7

About (E)-3-[4-[2-(aminomethyl)pentanoylamino]phenyl]prop-2-enoic acid

(E)-3-[4-[2-(aminomethyl)pentanoylamino]phenyl]prop-2-enoic acid (PubChem CID 115342316) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (E)-3-[4-[2-(aminomethyl)pentanoylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-(aminomethyl)pentanoylamino]phenyl]prop-2-enoic acid
PubChem CID115342316
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(E)-3-[4-[2-(aminomethyl)pentanoylamino]phenyl]prop-2-enoic acid
SMILESCCCC(CN)C(=O)Nc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C15H20N2O3/c1-2-3-12(10-16)15(20)17-13-7-4-11(5-8-13)6-9-14(18)19/h4-9,12H,2-3,10,16H2,1H3,(H,17,20)(H,18,19)/b9-6+
InChIKeyUGMUHFFSLCMGDA-RMKNXTFCSA-N
XLogP2.10
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.10
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

ethyl N-[4-[2-(aminomethyl)pentanoylamino]phenyl]carbamate
CID 65225386
(E)-3-[3-[2-(aminomethyl)butanoylamino]phenyl]prop-2-enoic acid
CID 115339673
methyl 4-[2-(aminomethyl)pentanoylamino]benzoate
CID 65229383
(E)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]prop-2-enoic acid
CID 104903835
2-(aminomethyl)-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]pentanamide
CID 65224864
1-[4-[2-(aminomethyl)pentanoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 115913984
(E)-3-[4-[(2,4-diamino-4-oxobutanoyl)amino]phenyl]prop-2-enoic acid
CID 115342327
3-[4-(hexan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
CID 76937016
5-[2-(aminomethyl)pentanoylamino]benzene-1,3-dicarboxylic acid
CID 65229252
3-[4-(carbamoylamino)phenyl]prop-2-enoic acid
CID 54391419
3-[4-(decanoylamino)phenyl]prop-2-enoic acid
CID 70242495
2-(aminomethyl)-N-(3-chloro-4-methylphenyl)pentanamide
CID 65224354

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(aminomethyl)pentanoylamino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-(aminomethyl)pentanoylamino]phenyl]prop-2-enoic acid (CID 115342316) is (E)-3-[4-[2-(aminomethyl)pentanoylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-(aminomethyl)pentanoylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-(aminomethyl)pentanoylamino]phenyl]prop-2-enoic acid is CCCC(CN)C(=O)Nc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[2-(aminomethyl)pentanoylamino]phenyl]prop-2-enoic acid?
The InChIKey is UGMUHFFSLCMGDA-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-2-3-12(10-16)15(20)17-13-7-4-11(5-8-13)6-9-14(18)19/h4-9,12H,2-3,10,16H2,1H3,(H,17,20)(H,18,19)/b9-6+.
What are the key properties of (E)-3-[4-[2-(aminomethyl)pentanoylamino]phenyl]prop-2-enoic acid?
(E)-3-[4-[2-(aminomethyl)pentanoylamino]phenyl]prop-2-enoic acid has a molecular weight of 276.34 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-(aminomethyl)pentanoylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 115342316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).