(E)-2-(benzylamino)-4-phenylbut-3-enoic acid

C17H17NO2 — CID 20656167

IUPAC(E)-2-(benzylamino)-4-phenylbut-3-enoic acid
SMILESO=C(O)C(/C=C/c1ccccc1)NCc1ccccc1
InChIInChI=1S/C17H17NO2/c19-17(20)16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12,16,18H,13H2,(H,19,20)/b12-11+
InChIKeyMMBDMTNZINLXHJ-VAWYXSNFSA-N
MW267.33 g/mol
LogP2.94
Rot. Bonds6

About (E)-2-(benzylamino)-4-phenylbut-3-enoic acid

(E)-2-(benzylamino)-4-phenylbut-3-enoic acid (PubChem CID 20656167) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is (E)-2-(benzylamino)-4-phenylbut-3-enoic acid.

Molecular Properties

Compound Name(E)-2-(benzylamino)-4-phenylbut-3-enoic acid
PubChem CID20656167
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name(E)-2-(benzylamino)-4-phenylbut-3-enoic acid
SMILESO=C(O)C(/C=C/c1ccccc1)NCc1ccccc1
InChIInChI=1S/C17H17NO2/c19-17(20)16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12,16,18H,13H2,(H,19,20)/b12-11+
InChIKeyMMBDMTNZINLXHJ-VAWYXSNFSA-N
XLogP2.94
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-2-(4-methylpentan-2-ylamino)-4-phenylbut-3-enoic acid
CID 20656151
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
2-(benzylamino)-2-hydroxyacetic acid
CID 163519207
(E,2R,3R,4S,5S)-5-(benzylamino)-7-phenylhept-6-ene-1,2,3,4-tetrol
CID 135004799
2-amino-2-(benzylamino)acetic acid
CID 142782950
(E,2S,3S)-N-benzyl-3-methyl-2,5-diphenylpent-4-enamide
CID 164898987
(E)-N-benzyl-2-(dibenzylamino)-4-phenylbut-3-enamide
CID 20870717
methyl (Z,2R)-2-(benzylamino)-5-methylhex-3-enoate
CID 11021223
methyl 2-[1-(benzylamino)ethylidene]-3-(methoxycarbonylamino)-5-phenylpent-4-enoate
CID 74339030
4-oxo-5-phenyl-2-(2-phenylethenyl)pentanoic acid
CID 174386982
(2S)-3-amino-N-hydroxy-2-[[4-[(E)-2-phenylethenyl]phenyl]methylamino]propanamide
CID 59697173
2-[(E)-2-phenylethenyl]butanedioic acid
CID 23424304

Frequently Asked Questions

What is the IUPAC name of (E)-2-(benzylamino)-4-phenylbut-3-enoic acid?
The IUPAC name of (E)-2-(benzylamino)-4-phenylbut-3-enoic acid (CID 20656167) is (E)-2-(benzylamino)-4-phenylbut-3-enoic acid.
What is the SMILES notation for (E)-2-(benzylamino)-4-phenylbut-3-enoic acid?
The canonical SMILES for (E)-2-(benzylamino)-4-phenylbut-3-enoic acid is O=C(O)C(/C=C/c1ccccc1)NCc1ccccc1.
What is the InChIKey of (E)-2-(benzylamino)-4-phenylbut-3-enoic acid?
The InChIKey is MMBDMTNZINLXHJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H17NO2/c19-17(20)16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12,16,18H,13H2,(H,19,20)/b12-11+.
What are the key properties of (E)-2-(benzylamino)-4-phenylbut-3-enoic acid?
(E)-2-(benzylamino)-4-phenylbut-3-enoic acid has a molecular weight of 267.33 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(benzylamino)-4-phenylbut-3-enoic acid is sourced from PubChem (CID 20656167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).