(E)-3-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]but-2-enoic acid

C14H19NO2 — CID 103258616

IUPAC(E)-3-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]but-2-enoic acid
SMILESC/C(=C\C(=O)O)CN[C@@H](C)c1cccc(C)c1
InChIInChI=1S/C14H19NO2/c1-10-5-4-6-13(7-10)12(3)15-9-11(2)8-14(16)17/h4-8,12,15H,9H2,1-3H3,(H,16,17)/b11-8+/t12-/m0/s1
InChIKeyUPBZRCLJAPTJPZ-OBIHZWKSSA-N
MW233.31 g/mol
LogP2.68
Rot. Bonds5

About (E)-3-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]but-2-enoic acid

(E)-3-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]but-2-enoic acid (PubChem CID 103258616) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (E)-3-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]but-2-enoic acid
PubChem CID103258616
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(E)-3-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]but-2-enoic acid
SMILESC/C(=C\C(=O)O)CN[C@@H](C)c1cccc(C)c1
InChIInChI=1S/C14H19NO2/c1-10-5-4-6-13(7-10)12(3)15-9-11(2)8-14(16)17/h4-8,12,15H,9H2,1-3H3,(H,16,17)/b11-8+/t12-/m0/s1
InChIKeyUPBZRCLJAPTJPZ-OBIHZWKSSA-N
XLogP2.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2-[[(1R)-1-(3-methylphenyl)ethyl]amino]acetamide
CID 81361311
(E)-4-[1-(4-methoxyphenyl)ethylamino]-3-methylbut-2-enoic acid
CID 103256077
N-(4-methylphenyl)-2-[[(1S)-1-(3-methylphenyl)ethyl]amino]acetamide
CID 81367523
N-methyl-2-[[(1R)-1-(3-methylphenyl)ethyl]amino]-N-propan-2-ylacetamide
CID 81360695
N-benzyl-2-[[(1R)-1-(3-methylphenyl)ethyl]amino]acetamide
CID 81367300
tert-butyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]acetate
CID 81361338
2-methylidene-N-[(1R)-1-(3-methylphenyl)ethyl]butan-1-amine
CID 81361301
4-[1-(3-methylphenyl)ethylamino]butanoic acid
CID 60782836
N-(3-methylbutyl)-2-[[(1S)-1-(3-methylphenyl)ethyl]amino]acetamide
CID 81360886
2-hydroxy-2-methyl-3-[[(1R)-1-(3-methylphenyl)ethyl]amino]propanoic acid
CID 104644812
(2R)-1-[[(1R)-1-(3-methylphenyl)ethyl]amino]propan-2-ol
CID 93288092
[1-(3-methylphenyl)ethylamino]methanolate
CID 163854725

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]but-2-enoic acid?
The IUPAC name of (E)-3-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]but-2-enoic acid (CID 103258616) is (E)-3-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]but-2-enoic acid.
What is the SMILES notation for (E)-3-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]but-2-enoic acid?
The canonical SMILES for (E)-3-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]but-2-enoic acid is C/C(=C\C(=O)O)CN[C@@H](C)c1cccc(C)c1.
What is the InChIKey of (E)-3-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]but-2-enoic acid?
The InChIKey is UPBZRCLJAPTJPZ-OBIHZWKSSA-N. The full InChI is InChI=1S/C14H19NO2/c1-10-5-4-6-13(7-10)12(3)15-9-11(2)8-14(16)17/h4-8,12,15H,9H2,1-3H3,(H,16,17)/b11-8+/t12-/m0/s1.
What are the key properties of (E)-3-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]but-2-enoic acid?
(E)-3-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]but-2-enoic acid has a molecular weight of 233.31 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-[[(1S)-1-(3-methylphenyl)ethyl]amino]but-2-enoic acid is sourced from PubChem (CID 103258616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).