methyl 4-[(2-phosphonooxypropanoylamino)methyl]benzoate

C12H16NO7P — CID 138740955

IUPACmethyl 4-[(2-phosphonooxypropanoylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C(C)OP(=O)(O)O)cc1
InChIInChI=1S/C12H16NO7P/c1-8(20-21(16,17)18)11(14)13-7-9-3-5-10(6-4-9)12(15)19-2/h3-6,8H,7H2,1-2H3,(H,13,14)(H2,16,17,18)
InChIKeyASCIBKYLJUDAOB-UHFFFAOYSA-N
MW317.23 g/mol
LogP0.59
Rot. Bonds6

About methyl 4-[(2-phosphonooxypropanoylamino)methyl]benzoate

methyl 4-[(2-phosphonooxypropanoylamino)methyl]benzoate (PubChem CID 138740955) has the molecular formula C12H16NO7P and a molecular weight of 317.23 g/mol. Its IUPAC name is methyl 4-[(2-phosphonooxypropanoylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2-phosphonooxypropanoylamino)methyl]benzoate
PubChem CID138740955
Molecular FormulaC12H16NO7P
Molecular Weight317.23 g/mol
Exact Mass317.07
IUPAC Namemethyl 4-[(2-phosphonooxypropanoylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C(C)OP(=O)(O)O)cc1
InChIInChI=1S/C12H16NO7P/c1-8(20-21(16,17)18)11(14)13-7-9-3-5-10(6-4-9)12(15)19-2/h3-6,8H,7H2,1-2H3,(H,13,14)(H2,16,17,18)
InChIKeyASCIBKYLJUDAOB-UHFFFAOYSA-N
XLogP0.59
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-oxo-1-[(4-propan-2-ylphenyl)methylamino]propan-2-yl] dihydrogen phosphate
CID 168729163
methyl 4-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]methyl]benzoate
CID 9112842
methyl 4-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]methyl]benzoate
CID 40881969
methyl 4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]benzoate
CID 61274721
3-amino-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobutanoic acid
CID 64896534
methyl 4-[[(4-acetylbenzoyl)amino]methyl]benzoate
CID 163207822
methyl 4-[[[2-(propan-2-ylamino)acetyl]amino]methyl]benzoate
CID 60641043
N-[(4-hydroxyphenyl)methyl]-2-methoxypropanamide
CID 115588691
methyl 4-[[[2-(2-methylphenyl)acetyl]amino]methyl]benzoate
CID 18189793
methyl 4-[[[(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]methyl]benzoate
CID 11936647
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7587929
2-methoxy-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 112685779

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-phosphonooxypropanoylamino)methyl]benzoate?
The IUPAC name of methyl 4-[(2-phosphonooxypropanoylamino)methyl]benzoate (CID 138740955) is methyl 4-[(2-phosphonooxypropanoylamino)methyl]benzoate.
What is the SMILES notation for methyl 4-[(2-phosphonooxypropanoylamino)methyl]benzoate?
The canonical SMILES for methyl 4-[(2-phosphonooxypropanoylamino)methyl]benzoate is COC(=O)c1ccc(CNC(=O)C(C)OP(=O)(O)O)cc1.
What is the InChIKey of methyl 4-[(2-phosphonooxypropanoylamino)methyl]benzoate?
The InChIKey is ASCIBKYLJUDAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NO7P/c1-8(20-21(16,17)18)11(14)13-7-9-3-5-10(6-4-9)12(15)19-2/h3-6,8H,7H2,1-2H3,(H,13,14)(H2,16,17,18).
What are the key properties of methyl 4-[(2-phosphonooxypropanoylamino)methyl]benzoate?
methyl 4-[(2-phosphonooxypropanoylamino)methyl]benzoate has a molecular weight of 317.23 g/mol, XLogP of 0.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-phosphonooxypropanoylamino)methyl]benzoate is sourced from PubChem (CID 138740955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).