(E)-3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]prop-2-enoic acid

C12H15NO3 — CID 103258066

IUPAC(E)-3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]prop-2-enoic acid
SMILESCOc1cccc([C@@H](C)N/C=C/C(=O)O)c1
InChIInChI=1S/C12H15NO3/c1-9(13-7-6-12(14)15)10-4-3-5-11(8-10)16-2/h3-9,13H,1-2H3,(H,14,15)/b7-6+/t9-/m1/s1
InChIKeyWHUIQVDLMCKKBX-XCODYQFDSA-N
MW221.26 g/mol
LogP1.94
Rot. Bonds5

About (E)-3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]prop-2-enoic acid

(E)-3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]prop-2-enoic acid (PubChem CID 103258066) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (E)-3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]prop-2-enoic acid
PubChem CID103258066
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(E)-3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]prop-2-enoic acid
SMILESCOc1cccc([C@@H](C)N/C=C/C(=O)O)c1
InChIInChI=1S/C12H15NO3/c1-9(13-7-6-12(14)15)10-4-3-5-11(8-10)16-2/h3-9,13H,1-2H3,(H,14,15)/b7-6+/t9-/m1/s1
InChIKeyWHUIQVDLMCKKBX-XCODYQFDSA-N
XLogP1.94
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.94
H-Bond Donors ≤ 52
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-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]prop-2-enoic acid
CID 103235361
(2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]propanoic acid
CID 94212365
2,2-bis(3-methoxyphenyl)acetic acid
CID 67016131
3-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanoic acid
CID 81373766
2-(3-methoxyphenyl)-3-phenylbutanoic acid
CID 82140167
2-amino-N-[(1R)-1-(3-methoxyphenyl)ethyl]propanamide
CID 81372926
2-chloro-N-[1-(3-methoxyphenyl)ethyl]-2-phenylacetamide
CID 60934244
(2R)-2-amino-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-phenylacetamide
CID 81354308
4-[1-(3-methoxyphenyl)ethylamino]butanoic acid
CID 54920471
(E)-3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]prop-2-enoic acid
CID 103257209
(3R)-3-formamido-3-(3-methoxyphenyl)propanoic acid
CID 78961916
tert-butyl N-[(1R)-1-(3-methoxyphenyl)ethyl]carbamate
CID 56955216

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]prop-2-enoic acid?
The IUPAC name of (E)-3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]prop-2-enoic acid (CID 103258066) is (E)-3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]prop-2-enoic acid is COc1cccc([C@@H](C)N/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]prop-2-enoic acid?
The InChIKey is WHUIQVDLMCKKBX-XCODYQFDSA-N. The full InChI is InChI=1S/C12H15NO3/c1-9(13-7-6-12(14)15)10-4-3-5-11(8-10)16-2/h3-9,13H,1-2H3,(H,14,15)/b7-6+/t9-/m1/s1.
What are the key properties of (E)-3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]prop-2-enoic acid?
(E)-3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]prop-2-enoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]prop-2-enoic acid is sourced from PubChem (CID 103258066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).