2-methyl-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid

C18H19NO5 — CID 108804969

IUPAC2-methyl-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid
SMILESCCC(C)(NC(=O)/C=C/c1coc2ccc(C)cc2c1=O)C(=O)O
InChIInChI=1S/C18H19NO5/c1-4-18(3,17(22)23)19-15(20)8-6-12-10-24-14-7-5-11(2)9-13(14)16(12)21/h5-10H,4H2,1-3H3,(H,19,20)(H,22,23)/b8-6+
InChIKeySPNRFOGASUDKRL-SOFGYWHQSA-N
MW329.35 g/mol
LogP2.48
Rot. Bonds5

About 2-methyl-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid

2-methyl-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid (PubChem CID 108804969) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 2-methyl-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid
PubChem CID108804969
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name2-methyl-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid
SMILESCCC(C)(NC(=O)/C=C/c1coc2ccc(C)cc2c1=O)C(=O)O
InChIInChI=1S/C18H19NO5/c1-4-18(3,17(22)23)19-15(20)8-6-12-10-24-14-7-5-11(2)9-13(14)16(12)21/h5-10H,4H2,1-3H3,(H,19,20)(H,22,23)/b8-6+
InChIKeySPNRFOGASUDKRL-SOFGYWHQSA-N
XLogP2.48
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-ethyl-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108792993
2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]acetic acid
CID 108792937
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-propan-2-ylprop-2-enamide
CID 108805012
3-hydroxy-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid
CID 108793027
2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]pentanedioic acid
CID 108793024
3-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]benzoic acid
CID 108792883
2-[3-(2-methoxy-5-methylphenyl)prop-2-enoylamino]-2-methylbutanoic acid
CID 79790035
(E)-N-(2-butan-2-ylphenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108804948
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 108804960
(E)-N-(3-chloro-4-methylphenyl)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108792892
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108792881
(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108804988

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 2-methyl-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid (CID 108804969) is 2-methyl-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 2-methyl-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid is CCC(C)(NC(=O)/C=C/c1coc2ccc(C)cc2c1=O)C(=O)O.
What is the InChIKey of 2-methyl-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid?
The InChIKey is SPNRFOGASUDKRL-SOFGYWHQSA-N. The full InChI is InChI=1S/C18H19NO5/c1-4-18(3,17(22)23)19-15(20)8-6-12-10-24-14-7-5-11(2)9-13(14)16(12)21/h5-10H,4H2,1-3H3,(H,19,20)(H,22,23)/b8-6+.
What are the key properties of 2-methyl-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid?
2-methyl-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid has a molecular weight of 329.35 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 108804969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).