[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid

C12H18NO5P — CID 12524618

IUPAC[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid
SMILESCC(C)C(NC(=O)OCc1ccccc1)P(=O)(O)O
InChIInChI=1S/C12H18NO5P/c1-9(2)11(19(15,16)17)13-12(14)18-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,13,14)(H2,15,16,17)
InChIKeyKLSUPQBVQYSGSS-UHFFFAOYSA-N
MW287.25 g/mol
LogP2.07
Rot. Bonds5

About [2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid

[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid (PubChem CID 12524618) has the molecular formula C12H18NO5P and a molecular weight of 287.25 g/mol. Its IUPAC name is [2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid.

Molecular Properties

Compound Name[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid
PubChem CID12524618
Molecular FormulaC12H18NO5P
Molecular Weight287.25 g/mol
Exact Mass287.09
IUPAC Name[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid
SMILESCC(C)C(NC(=O)OCc1ccccc1)P(=O)(O)O
InChIInChI=1S/C12H18NO5P/c1-9(2)11(19(15,16)17)13-12(14)18-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,13,14)(H2,15,16,17)
InChIKeyKLSUPQBVQYSGSS-UHFFFAOYSA-N
XLogP2.07
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.25
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
methoxy-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 12074004
methyl (2S)-3-methyl-2-[methyl-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]oxybutanoate
CID 67784782
[4-amino-3-oxo-1-(phenylmethoxycarbonylamino)pentyl]phosphonic acid
CID 23506654
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
methoxy-[3-phenyl-2-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 23213402
methoxy-[2,2,2-trifluoro-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 11824259
benzyl N-[(1S)-1-bis(4-methylsulfanylphenoxy)phosphoryl-2-methylpropyl]carbamate
CID 53318677
[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonous acid
CID 21325852
benzyl N-[(1S)-1-bis(2,5-dimethylphenoxy)phosphoryl-2-methylpropyl]carbamate
CID 53318676

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid?
The IUPAC name of [2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid (CID 12524618) is [2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid.
What is the SMILES notation for [2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid?
The canonical SMILES for [2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid is CC(C)C(NC(=O)OCc1ccccc1)P(=O)(O)O.
What is the InChIKey of [2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid?
The InChIKey is KLSUPQBVQYSGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18NO5P/c1-9(2)11(19(15,16)17)13-12(14)18-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,13,14)(H2,15,16,17).
What are the key properties of [2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid?
[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid has a molecular weight of 287.25 g/mol, XLogP of 2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid is sourced from PubChem (CID 12524618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).