[7-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-oxochromen-4-yl]methylphosphonous acid

C19H19N2O6P — CID 167213722

IUPAC[7-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-oxochromen-4-yl]methylphosphonous acid
SMILESNC(Cc1ccc(O)cc1)C(=O)Nc1ccc2c(CP(O)O)cc(=O)oc2c1
InChIInChI=1S/C19H19N2O6P/c20-16(7-11-1-4-14(22)5-2-11)19(24)21-13-3-6-15-12(10-28(25)26)8-18(23)27-17(15)9-13/h1-6,8-9,16,22,25-26H,7,10,20H2,(H,21,24)
InChIKeyQEKRSDFDSKYSGA-UHFFFAOYSA-N
MW402.34 g/mol
LogP1.80
Rot. Bonds6

About [7-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-oxochromen-4-yl]methylphosphonous acid

[7-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-oxochromen-4-yl]methylphosphonous acid (PubChem CID 167213722) has the molecular formula C19H19N2O6P and a molecular weight of 402.34 g/mol. Its IUPAC name is [7-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-oxochromen-4-yl]methylphosphonous acid.

Molecular Properties

Compound Name[7-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-oxochromen-4-yl]methylphosphonous acid
PubChem CID167213722
Molecular FormulaC19H19N2O6P
Molecular Weight402.34 g/mol
Exact Mass402.10
IUPAC Name[7-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-oxochromen-4-yl]methylphosphonous acid
SMILESNC(Cc1ccc(O)cc1)C(=O)Nc1ccc2c(CP(O)O)cc(=O)oc2c1
InChIInChI=1S/C19H19N2O6P/c20-16(7-11-1-4-14(22)5-2-11)19(24)21-13-3-6-15-12(10-28(25)26)8-18(23)27-17(15)9-13/h1-6,8-9,16,22,25-26H,7,10,20H2,(H,21,24)
InChIKeyQEKRSDFDSKYSGA-UHFFFAOYSA-N
XLogP1.80
TPSA146.02 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-3-(4-hydroxyphenyl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]azanium
CID 7408691
(2R)-2-amino-N-(3,4-difluorophenyl)-3-(4-hydroxyphenyl)propanamide
CID 104904585
(2R)-2-amino-N-[(2R)-1-[[(2R)-3-(4-hydroxyphenyl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide
CID 171395623
(2S)-2-amino-N-[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide
CID 71771371
(2R)-2-amino-N-(4-hydroxy-3-methylphenyl)-3-(4-hydroxyphenyl)propanamide
CID 104905420
2-amino-N-(4-fluorophenyl)-3-(4-hydroxyphenyl)propanamide
CID 76891904
2-amino-N-(4-chloro-3-fluorophenyl)-3-(4-hydroxyphenyl)propanamide
CID 76887225
2-amino-N-(3,5-difluorophenyl)-3-(4-hydroxyphenyl)propanamide
CID 76891970
2-amino-4-methyl-N-(4-methyl-2-oxochromen-7-yl)pentanamide
CID 5141464
2-amino-N-(2-oxochromen-6-yl)-3-phenylpropanamide;hydrochloride
CID 139945933
(2R)-2-amino-N-[3-(hydroxymethyl)phenyl]-3-(4-hydroxyphenyl)propanamide
CID 104904818
(2S)-2-amino-N-(4-methyl-2-oxochromen-7-yl)-4-sulfanylbutanamide
CID 71774819

Frequently Asked Questions

What is the IUPAC name of [7-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-oxochromen-4-yl]methylphosphonous acid?
The IUPAC name of [7-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-oxochromen-4-yl]methylphosphonous acid (CID 167213722) is [7-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-oxochromen-4-yl]methylphosphonous acid.
What is the SMILES notation for [7-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-oxochromen-4-yl]methylphosphonous acid?
The canonical SMILES for [7-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-oxochromen-4-yl]methylphosphonous acid is NC(Cc1ccc(O)cc1)C(=O)Nc1ccc2c(CP(O)O)cc(=O)oc2c1.
What is the InChIKey of [7-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-oxochromen-4-yl]methylphosphonous acid?
The InChIKey is QEKRSDFDSKYSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N2O6P/c20-16(7-11-1-4-14(22)5-2-11)19(24)21-13-3-6-15-12(10-28(25)26)8-18(23)27-17(15)9-13/h1-6,8-9,16,22,25-26H,7,10,20H2,(H,21,24).
What are the key properties of [7-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-oxochromen-4-yl]methylphosphonous acid?
[7-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-oxochromen-4-yl]methylphosphonous acid has a molecular weight of 402.34 g/mol, XLogP of 1.80, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-2-oxochromen-4-yl]methylphosphonous acid is sourced from PubChem (CID 167213722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).