3-[phenylmethoxy(propan-2-ylcarbamoyl)amino]propylphosphonic acid

C14H23N2O5P — CID 101237640

IUPAC3-[phenylmethoxy(propan-2-ylcarbamoyl)amino]propylphosphonic acid
SMILESCC(C)NC(=O)N(CCCP(=O)(O)O)OCc1ccccc1
InChIInChI=1S/C14H23N2O5P/c1-12(2)15-14(17)16(9-6-10-22(18,19)20)21-11-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,15,17)(H2,18,19,20)
InChIKeyLRFXVBWVCWTHSJ-UHFFFAOYSA-N
MW330.32 g/mol
LogP2.11
Rot. Bonds8

About 3-[phenylmethoxy(propan-2-ylcarbamoyl)amino]propylphosphonic acid

3-[phenylmethoxy(propan-2-ylcarbamoyl)amino]propylphosphonic acid (PubChem CID 101237640) has the molecular formula C14H23N2O5P and a molecular weight of 330.32 g/mol. Its IUPAC name is 3-[phenylmethoxy(propan-2-ylcarbamoyl)amino]propylphosphonic acid.

Molecular Properties

Compound Name3-[phenylmethoxy(propan-2-ylcarbamoyl)amino]propylphosphonic acid
PubChem CID101237640
Molecular FormulaC14H23N2O5P
Molecular Weight330.32 g/mol
Exact Mass330.13
IUPAC Name3-[phenylmethoxy(propan-2-ylcarbamoyl)amino]propylphosphonic acid
SMILESCC(C)NC(=O)N(CCCP(=O)(O)O)OCc1ccccc1
InChIInChI=1S/C14H23N2O5P/c1-12(2)15-14(17)16(9-6-10-22(18,19)20)21-11-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,15,17)(H2,18,19,20)
InChIKeyLRFXVBWVCWTHSJ-UHFFFAOYSA-N
XLogP2.11
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-oxo-1-(2-phosphonoethylamino)propan-2-yl]-phenylmethoxycarbamic acid
CID 91595643
1,1-dimethyl-3-octyl-3-phenylmethoxyurea
CID 14227207
1,1-dibenzyl-3-propan-2-ylurea
CID 23988482
3-[acetyl(phenylmethoxy)amino]propanoic acid
CID 10060062
[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid
CID 12524618
1-phenylmethoxyethylphosphonic acid
CID 174787824
[4-[formyl(phenylmethoxy)amino]-2-methyl-1-phosphonobutyl]phosphonic acid
CID 90923448
1-methoxy-3-methyl-1-phenylmethoxyurea
CID 15933183
5-(2-phenylmethoxycarbonylhydrazinyl)pentylphosphonic acid
CID 70073702
2-(methylamino)-N-(1-phenylmethoxypropan-2-yl)acetamide;hydrochloride
CID 119804051
methyl 3-[carbamoyl(phenylmethoxy)amino]propanoate
CID 119089437
3-benzyl-1-(2,2-diethoxyethyl)-1-phenylmethoxyurea
CID 44543381

Frequently Asked Questions

What is the IUPAC name of 3-[phenylmethoxy(propan-2-ylcarbamoyl)amino]propylphosphonic acid?
The IUPAC name of 3-[phenylmethoxy(propan-2-ylcarbamoyl)amino]propylphosphonic acid (CID 101237640) is 3-[phenylmethoxy(propan-2-ylcarbamoyl)amino]propylphosphonic acid.
What is the SMILES notation for 3-[phenylmethoxy(propan-2-ylcarbamoyl)amino]propylphosphonic acid?
The canonical SMILES for 3-[phenylmethoxy(propan-2-ylcarbamoyl)amino]propylphosphonic acid is CC(C)NC(=O)N(CCCP(=O)(O)O)OCc1ccccc1.
What is the InChIKey of 3-[phenylmethoxy(propan-2-ylcarbamoyl)amino]propylphosphonic acid?
The InChIKey is LRFXVBWVCWTHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N2O5P/c1-12(2)15-14(17)16(9-6-10-22(18,19)20)21-11-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,15,17)(H2,18,19,20).
What are the key properties of 3-[phenylmethoxy(propan-2-ylcarbamoyl)amino]propylphosphonic acid?
3-[phenylmethoxy(propan-2-ylcarbamoyl)amino]propylphosphonic acid has a molecular weight of 330.32 g/mol, XLogP of 2.11, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[phenylmethoxy(propan-2-ylcarbamoyl)amino]propylphosphonic acid is sourced from PubChem (CID 101237640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).