(E)-3-[4-[[1-(aminomethyl)cyclopropanecarbonyl]amino]phenyl]prop-2-enoic acid

C14H16N2O3 — CID 115453602

IUPAC(E)-3-[4-[[1-(aminomethyl)cyclopropanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESNCC1(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)CC1
InChIInChI=1S/C14H16N2O3/c15-9-14(7-8-14)13(19)16-11-4-1-10(2-5-11)3-6-12(17)18/h1-6H,7-9,15H2,(H,16,19)(H,17,18)/b6-3+
InChIKeyGIMKBQAUNBCZRM-ZZXKWVIFSA-N
MW260.29 g/mol
LogP1.46
Rot. Bonds5

About (E)-3-[4-[[1-(aminomethyl)cyclopropanecarbonyl]amino]phenyl]prop-2-enoic acid

(E)-3-[4-[[1-(aminomethyl)cyclopropanecarbonyl]amino]phenyl]prop-2-enoic acid (PubChem CID 115453602) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is (E)-3-[4-[[1-(aminomethyl)cyclopropanecarbonyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[1-(aminomethyl)cyclopropanecarbonyl]amino]phenyl]prop-2-enoic acid
PubChem CID115453602
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name(E)-3-[4-[[1-(aminomethyl)cyclopropanecarbonyl]amino]phenyl]prop-2-enoic acid
SMILESNCC1(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)CC1
InChIInChI=1S/C14H16N2O3/c15-9-14(7-8-14)13(19)16-11-4-1-10(2-5-11)3-6-12(17)18/h1-6H,7-9,15H2,(H,16,19)(H,17,18)/b6-3+
InChIKeyGIMKBQAUNBCZRM-ZZXKWVIFSA-N
XLogP1.46
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.46
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

2-[4-[[1-(aminomethyl)cyclopropanecarbonyl]amino]phenyl]-2-methylpropanoic acid
CID 115453529
(E)-3-[4-[(3-methylpyrrolidine-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 115342383
(E)-3-[4-[(5-amino-1,3-dioxane-5-carbonyl)amino]phenyl]prop-2-enoic acid
CID 21105274
3-[4-(carbamoylamino)phenyl]prop-2-enoic acid
CID 54391419
1-(aminomethyl)-N-[4-(2-methylpropyl)phenyl]cyclopropane-1-carboxamide
CID 115182510
(E)-3-[4-[(4-amino-3-methyloxolane-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 115342275
1-(aminomethyl)-N-[4-(carbamoylamino)phenyl]cyclohexane-1-carboxamide
CID 115437417
1-(aminomethyl)-N-(4-hydroxyphenyl)cyclohexane-1-carboxamide
CID 115437412
(E)-3-[4-[[2-[(2-aminoacetyl)amino]acetyl]amino]phenyl]prop-2-enoic acid
CID 18690278
1-(aminomethyl)-N-(4-bromophenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119670345
4-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-N-ethylbenzamide
CID 115452592
(E)-3-[4-[2-(aminomethyl)pentanoylamino]phenyl]prop-2-enoic acid
CID 115342316

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[1-(aminomethyl)cyclopropanecarbonyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[1-(aminomethyl)cyclopropanecarbonyl]amino]phenyl]prop-2-enoic acid (CID 115453602) is (E)-3-[4-[[1-(aminomethyl)cyclopropanecarbonyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[1-(aminomethyl)cyclopropanecarbonyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[1-(aminomethyl)cyclopropanecarbonyl]amino]phenyl]prop-2-enoic acid is NCC1(C(=O)Nc2ccc(/C=C/C(=O)O)cc2)CC1.
What is the InChIKey of (E)-3-[4-[[1-(aminomethyl)cyclopropanecarbonyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is GIMKBQAUNBCZRM-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H16N2O3/c15-9-14(7-8-14)13(19)16-11-4-1-10(2-5-11)3-6-12(17)18/h1-6H,7-9,15H2,(H,16,19)(H,17,18)/b6-3+.
What are the key properties of (E)-3-[4-[[1-(aminomethyl)cyclopropanecarbonyl]amino]phenyl]prop-2-enoic acid?
(E)-3-[4-[[1-(aminomethyl)cyclopropanecarbonyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 260.29 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[1-(aminomethyl)cyclopropanecarbonyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 115453602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).