2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid

C15H19NO4 — CID 4875063

IUPAC2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid
SMILESCOc1ccc(C=CC(=O)NC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C15H19NO4/c1-10(2)14(15(18)19)16-13(17)9-6-11-4-7-12(20-3)8-5-11/h4-10,14H,1-3H3,(H,16,17)(H,18,19)
InChIKeyGJNMUKNLXQRDQV-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.93
Rot. Bonds6

About 2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid

2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid (PubChem CID 4875063) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid
PubChem CID4875063
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid
SMILESCOc1ccc(C=CC(=O)NC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C15H19NO4/c1-10(2)14(15(18)19)16-13(17)9-6-11-4-7-12(20-3)8-5-11/h4-10,14H,1-3H3,(H,16,17)(H,18,19)
InChIKeyGJNMUKNLXQRDQV-UHFFFAOYSA-N
XLogP1.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.93
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

(2R)-3-methyl-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79011095
3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 6078411
(2S)-3-methyl-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoic acid
CID 92922474
(2R)-2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 92925443
(2R)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-methylbutanoic acid
CID 79009478
(2S)-3-hydroxy-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoic acid
CID 61153484
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
(2S,3R)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 104965044
(E)-3-(4-methoxyphenyl)-N-[(2R)-1-phenylpropan-2-yl]prop-2-enamide
CID 757128
4-amino-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-oxobutanoic acid
CID 24691672
(2R)-2-[3-(2-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 79011008

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid (CID 4875063) is 2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid is COc1ccc(C=CC(=O)NC(C(=O)O)C(C)C)cc1.
What is the InChIKey of 2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid?
The InChIKey is GJNMUKNLXQRDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10(2)14(15(18)19)16-13(17)9-6-11-4-7-12(20-3)8-5-11/h4-10,14H,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid?
2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 4875063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).