2-dimethoxyphosphoryl-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]acetic acid

C20H23N2O8P — CID 141037797

IUPAC2-dimethoxyphosphoryl-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]acetic acid
SMILESCOP(=O)(OC)C(NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1C)C(=O)O
InChIInChI=1S/C20H23N2O8P/c1-12-9-14(17(24)21-11-13-5-4-6-15(23)10-13)7-8-16(12)18(25)22-19(20(26)27)31(28,29-2)30-3/h4-10,19,23H,11H2,1-3H3,(H,21,24)(H,22,25)(H,26,27)
InChIKeyJJJUCHRIIWXONQ-UHFFFAOYSA-N
MW450.38 g/mol
LogP2.26
Rot. Bonds9

About 2-dimethoxyphosphoryl-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]acetic acid

2-dimethoxyphosphoryl-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]acetic acid (PubChem CID 141037797) has the molecular formula C20H23N2O8P and a molecular weight of 450.38 g/mol. Its IUPAC name is 2-dimethoxyphosphoryl-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-dimethoxyphosphoryl-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]acetic acid
PubChem CID141037797
Molecular FormulaC20H23N2O8P
Molecular Weight450.38 g/mol
Exact Mass450.12
IUPAC Name2-dimethoxyphosphoryl-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]acetic acid
SMILESCOP(=O)(OC)C(NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1C)C(=O)O
InChIInChI=1S/C20H23N2O8P/c1-12-9-14(17(24)21-11-13-5-4-6-15(23)10-13)7-8-16(12)18(25)22-19(20(26)27)31(28,29-2)30-3/h4-10,19,23H,11H2,1-3H3,(H,21,24)(H,22,25)(H,26,27)
InChIKeyJJJUCHRIIWXONQ-UHFFFAOYSA-N
XLogP2.26
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.38
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-hydroxyphenyl)methyl]-2,4-dimethylbenzamide
CID 47292289
methyl 3-amino-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoate
CID 20610073
2-fluoro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoic acid
CID 20714672
(2S)-3-amino-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2,6-dimethylbenzoyl]amino]propanoic acid
CID 68819430
N-[(3-hydroxyphenyl)methyl]-3-methoxybenzamide
CID 47292174
N-[(3-hydroxyphenyl)methyl]-4-propan-2-ylbenzamide
CID 47292127
(2S)-3-[(3-chlorobenzoyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid
CID 68823407
2-[[2-chloro-4-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoyl]amino]-2-dimethoxyphosphorylacetic acid
CID 59038392
N-[(3-hydroxyphenyl)methyl]-2,6-dimethylbenzamide
CID 103769243
3,4-dichloro-N-[(3-hydroxyphenyl)methyl]benzamide
CID 47292199
2-hydroxy-N-[(3-hydroxyphenyl)methyl]-4-methoxybenzamide
CID 47292166
methyl (Z)-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]prop-2-enoate
CID 70027299

Frequently Asked Questions

What is the IUPAC name of 2-dimethoxyphosphoryl-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]acetic acid?
The IUPAC name of 2-dimethoxyphosphoryl-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]acetic acid (CID 141037797) is 2-dimethoxyphosphoryl-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]acetic acid.
What is the SMILES notation for 2-dimethoxyphosphoryl-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]acetic acid?
The canonical SMILES for 2-dimethoxyphosphoryl-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]acetic acid is COP(=O)(OC)C(NC(=O)c1ccc(C(=O)NCc2cccc(O)c2)cc1C)C(=O)O.
What is the InChIKey of 2-dimethoxyphosphoryl-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]acetic acid?
The InChIKey is JJJUCHRIIWXONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N2O8P/c1-12-9-14(17(24)21-11-13-5-4-6-15(23)10-13)7-8-16(12)18(25)22-19(20(26)27)31(28,29-2)30-3/h4-10,19,23H,11H2,1-3H3,(H,21,24)(H,22,25)(H,26,27).
What are the key properties of 2-dimethoxyphosphoryl-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]acetic acid?
2-dimethoxyphosphoryl-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]acetic acid has a molecular weight of 450.38 g/mol, XLogP of 2.26, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dimethoxyphosphoryl-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]acetic acid is sourced from PubChem (CID 141037797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).