3-[(2-methoxycarbonylbenzoyl)amino]propylphosphonic acid

C12H16NO6P — CID 118138096

IUPAC3-[(2-methoxycarbonylbenzoyl)amino]propylphosphonic acid
SMILESCOC(=O)c1ccccc1C(=O)NCCCP(=O)(O)O
InChIInChI=1S/C12H16NO6P/c1-19-12(15)10-6-3-2-5-9(10)11(14)13-7-4-8-20(16,17)18/h2-3,5-6H,4,7-8H2,1H3,(H,13,14)(H2,16,17,18)
InChIKeyPSQNFTRGMNUBKM-UHFFFAOYSA-N
MW301.24 g/mol
LogP0.77
Rot. Bonds6

About 3-[(2-methoxycarbonylbenzoyl)amino]propylphosphonic acid

3-[(2-methoxycarbonylbenzoyl)amino]propylphosphonic acid (PubChem CID 118138096) has the molecular formula C12H16NO6P and a molecular weight of 301.24 g/mol. Its IUPAC name is 3-[(2-methoxycarbonylbenzoyl)amino]propylphosphonic acid.

Molecular Properties

Compound Name3-[(2-methoxycarbonylbenzoyl)amino]propylphosphonic acid
PubChem CID118138096
Molecular FormulaC12H16NO6P
Molecular Weight301.24 g/mol
Exact Mass301.07
IUPAC Name3-[(2-methoxycarbonylbenzoyl)amino]propylphosphonic acid
SMILESCOC(=O)c1ccccc1C(=O)NCCCP(=O)(O)O
InChIInChI=1S/C12H16NO6P/c1-19-12(15)10-6-3-2-5-9(10)11(14)13-7-4-8-20(16,17)18/h2-3,5-6H,4,7-8H2,1H3,(H,13,14)(H2,16,17,18)
InChIKeyPSQNFTRGMNUBKM-UHFFFAOYSA-N
XLogP0.77
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-phenylethylcarbamoyl)benzoate
CID 23935800
3-benzamidopropylphosphonic acid
CID 59131688
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
1-N,2-N-bis(2-methoxyethyl)benzene-1,2-dicarboxamide
CID 4574574
2-acetyl-N-[3-(methylamino)propyl]benzamide;hydrochloride
CID 119429539
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
2-benzoyl-N-(3-methoxypropyl)benzamide
CID 11841231
2-[(4-methoxy-4-oxobutyl)carbamoyl]benzoic acid
CID 60662850
(2-methyl-2-phenylpropyl) 2-[7-[[2-(2-methyl-2-phenylpropoxy)carbonylbenzoyl]amino]heptylcarbamoyl]benzoate
CID 102286325
methyl 4-[(2-benzoylbenzoyl)amino]butanoate
CID 33234645
2-[6-[(2-carboxybenzoyl)amino]hexylcarbamoyl]benzoic acid
CID 3829688
1-N,2-N-bis(4-iodobutyl)benzene-1,2-dicarboxamide
CID 139952452

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxycarbonylbenzoyl)amino]propylphosphonic acid?
The IUPAC name of 3-[(2-methoxycarbonylbenzoyl)amino]propylphosphonic acid (CID 118138096) is 3-[(2-methoxycarbonylbenzoyl)amino]propylphosphonic acid.
What is the SMILES notation for 3-[(2-methoxycarbonylbenzoyl)amino]propylphosphonic acid?
The canonical SMILES for 3-[(2-methoxycarbonylbenzoyl)amino]propylphosphonic acid is COC(=O)c1ccccc1C(=O)NCCCP(=O)(O)O.
What is the InChIKey of 3-[(2-methoxycarbonylbenzoyl)amino]propylphosphonic acid?
The InChIKey is PSQNFTRGMNUBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NO6P/c1-19-12(15)10-6-3-2-5-9(10)11(14)13-7-4-8-20(16,17)18/h2-3,5-6H,4,7-8H2,1H3,(H,13,14)(H2,16,17,18).
What are the key properties of 3-[(2-methoxycarbonylbenzoyl)amino]propylphosphonic acid?
3-[(2-methoxycarbonylbenzoyl)amino]propylphosphonic acid has a molecular weight of 301.24 g/mol, XLogP of 0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxycarbonylbenzoyl)amino]propylphosphonic acid is sourced from PubChem (CID 118138096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).