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

C17H17NO6 — CID 108793027

IUPAC3-hydroxy-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid
SMILESCc1ccc2occ(/C=C/C(=O)NC(C(=O)O)C(C)O)c(=O)c2c1
InChIInChI=1S/C17H17NO6/c1-9-3-5-13-12(7-9)16(21)11(8-24-13)4-6-14(20)18-15(10(2)19)17(22)23/h3-8,10,15,19H,1-2H3,(H,18,20)(H,22,23)/b6-4+
InChIKeyBHWYTSCVNGAZTP-GQCTYLIASA-N
MW331.32 g/mol
LogP1.06
Rot. Bonds5

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

3-hydroxy-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid (PubChem CID 108793027) has the molecular formula C17H17NO6 and a molecular weight of 331.32 g/mol. Its IUPAC name is 3-hydroxy-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid
PubChem CID108793027
Molecular FormulaC17H17NO6
Molecular Weight331.32 g/mol
Exact Mass331.11
IUPAC Name3-hydroxy-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid
SMILESCc1ccc2occ(/C=C/C(=O)NC(C(=O)O)C(C)O)c(=O)c2c1
InChIInChI=1S/C17H17NO6/c1-9-3-5-13-12(7-9)16(21)11(8-24-13)4-6-14(20)18-15(10(2)19)17(22)23/h3-8,10,15,19H,1-2H3,(H,18,20)(H,22,23)/b6-4+
InChIKeyBHWYTSCVNGAZTP-GQCTYLIASA-N
XLogP1.06
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(6-methyl-4-oxochromen-3-yl)-N-propan-2-ylprop-2-enamide
CID 108805012
2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]pentanedioic acid
CID 108793024
2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]acetic acid
CID 108792937
(E)-N-ethyl-3-(6-methyl-4-oxochromen-3-yl)prop-2-enamide
CID 108792993
2-methyl-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid
CID 108804969
3-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]benzoic acid
CID 108792883
(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-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 108747679
(E)-3-(6-methyl-4-oxochromen-3-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 108805085
3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]-6-methylchromen-4-one
CID 2900899

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 3-hydroxy-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid (CID 108793027) is 3-hydroxy-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 3-hydroxy-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid is Cc1ccc2occ(/C=C/C(=O)NC(C(=O)O)C(C)O)c(=O)c2c1.
What is the InChIKey of 3-hydroxy-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid?
The InChIKey is BHWYTSCVNGAZTP-GQCTYLIASA-N. The full InChI is InChI=1S/C17H17NO6/c1-9-3-5-13-12(7-9)16(21)11(8-24-13)4-6-14(20)18-15(10(2)19)17(22)23/h3-8,10,15,19H,1-2H3,(H,18,20)(H,22,23)/b6-4+.
What are the key properties of 3-hydroxy-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid?
3-hydroxy-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid has a molecular weight of 331.32 g/mol, XLogP of 1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[(E)-3-(6-methyl-4-oxochromen-3-yl)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 108793027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).