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

C15H19NO4 — CID 79011008

IUPAC(2R)-2-[3-(2-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid
SMILESCOc1ccccc1C=CC(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C15H19NO4/c1-10(2)14(15(18)19)16-13(17)9-8-11-6-4-5-7-12(11)20-3/h4-10,14H,1-3H3,(H,16,17)(H,18,19)/t14-/m1/s1
InChIKeyWNBRHGFBFRNVGP-CQSZACIVSA-N
MW277.32 g/mol
LogP1.93
Rot. Bonds6

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

(2R)-2-[3-(2-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid (PubChem CID 79011008) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (2R)-2-[3-(2-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(2-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid
PubChem CID79011008
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(2R)-2-[3-(2-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid
SMILESCOc1ccccc1C=CC(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C15H19NO4/c1-10(2)14(15(18)19)16-13(17)9-8-11-6-4-5-7-12(11)20-3/h4-10,14H,1-3H3,(H,16,17)(H,18,19)/t14-/m1/s1
InChIKeyWNBRHGFBFRNVGP-CQSZACIVSA-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

(E)-3-(2-methoxyphenyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 26618934
(E)-3-(2-methoxyphenyl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 26618935
3-methoxy-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 81077200
(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
(E)-N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 92672766
(E)-3-(2-methoxyphenyl)-N-[(2R)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 40648014
(E)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 110001866
N-hydroxy-3-(2-methoxyphenyl)prop-2-enamide
CID 123173944
ethyl 2-[3-(2-methoxyphenyl)prop-2-enoylamino]propanoate
CID 76898175
2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 4875063
(E)-3-(2-methoxyphenyl)-N-[1-(5-methylfuran-2-yl)ethyl]prop-2-enamide
CID 78798391

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(2-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[3-(2-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid (CID 79011008) is (2R)-2-[3-(2-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[3-(2-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[3-(2-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid is COc1ccccc1C=CC(=O)N[C@@H](C(=O)O)C(C)C.
What is the InChIKey of (2R)-2-[3-(2-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid?
The InChIKey is WNBRHGFBFRNVGP-CQSZACIVSA-N. The full InChI is InChI=1S/C15H19NO4/c1-10(2)14(15(18)19)16-13(17)9-8-11-6-4-5-7-12(11)20-3/h4-10,14H,1-3H3,(H,16,17)(H,18,19)/t14-/m1/s1.
What are the key properties of (2R)-2-[3-(2-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid?
(2R)-2-[3-(2-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 (2R)-2-[3-(2-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 79011008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).