[(2S)-1-oxo-1-(2-phosphonoethylamino)propan-2-yl]-phenylmethoxycarbamic acid

C13H19N2O7P — CID 91595643

IUPAC[(2S)-1-oxo-1-(2-phosphonoethylamino)propan-2-yl]-phenylmethoxycarbamic acid
SMILESC[C@@H](C(=O)NCCP(=O)(O)O)N(OCc1ccccc1)C(=O)O
InChIInChI=1S/C13H19N2O7P/c1-10(12(16)14-7-8-23(19,20)21)15(13(17)18)22-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,14,16)(H,17,18)(H2,19,20,21)/t10-/m0/s1
InChIKeySNAJYQDRAISYJK-JTQLQIEISA-N
MW346.28 g/mol
LogP0.78
Rot. Bonds8

About [(2S)-1-oxo-1-(2-phosphonoethylamino)propan-2-yl]-phenylmethoxycarbamic acid

[(2S)-1-oxo-1-(2-phosphonoethylamino)propan-2-yl]-phenylmethoxycarbamic acid (PubChem CID 91595643) has the molecular formula C13H19N2O7P and a molecular weight of 346.28 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2-phosphonoethylamino)propan-2-yl]-phenylmethoxycarbamic acid.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2-phosphonoethylamino)propan-2-yl]-phenylmethoxycarbamic acid
PubChem CID91595643
Molecular FormulaC13H19N2O7P
Molecular Weight346.28 g/mol
Exact Mass346.09
IUPAC Name[(2S)-1-oxo-1-(2-phosphonoethylamino)propan-2-yl]-phenylmethoxycarbamic acid
SMILESC[C@@H](C(=O)NCCP(=O)(O)O)N(OCc1ccccc1)C(=O)O
InChIInChI=1S/C13H19N2O7P/c1-10(12(16)14-7-8-23(19,20)21)15(13(17)18)22-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,14,16)(H,17,18)(H2,19,20,21)/t10-/m0/s1
InChIKeySNAJYQDRAISYJK-JTQLQIEISA-N
XLogP0.78
TPSA136.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

3-[phenylmethoxy(propan-2-ylcarbamoyl)amino]propylphosphonic acid
CID 101237640
[[acetyl(phenylmethoxy)amino]-phenylmethyl]-methylphosphinic acid
CID 15719300
benzyl-[2-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 11659997
1-phenylmethoxyethylphosphonic acid
CID 174787824
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361
benzyl N-methyl-N-[(2R)-1-oxo-1-(3-phenylpropylamino)propan-2-yl]carbamate
CID 10383504
ethoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 89155670
N-benzyl-2-[benzyl(propanoyl)amino]propanamide
CID 133148772
benzyl N-(6-methylheptyl)carbamate
CID 59918495
methyl 3-[methoxy-[2-(phenylmethoxycarbonylamino)ethyl]phosphoryl]-2-methylpropanoate
CID 67908233
2-[benzyl(2-hydroxyethyl)amino]-N-(2-methoxyethyl)propanamide
CID 60685211

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2-phosphonoethylamino)propan-2-yl]-phenylmethoxycarbamic acid?
The IUPAC name of [(2S)-1-oxo-1-(2-phosphonoethylamino)propan-2-yl]-phenylmethoxycarbamic acid (CID 91595643) is [(2S)-1-oxo-1-(2-phosphonoethylamino)propan-2-yl]-phenylmethoxycarbamic acid.
What is the SMILES notation for [(2S)-1-oxo-1-(2-phosphonoethylamino)propan-2-yl]-phenylmethoxycarbamic acid?
The canonical SMILES for [(2S)-1-oxo-1-(2-phosphonoethylamino)propan-2-yl]-phenylmethoxycarbamic acid is C[C@@H](C(=O)NCCP(=O)(O)O)N(OCc1ccccc1)C(=O)O.
What is the InChIKey of [(2S)-1-oxo-1-(2-phosphonoethylamino)propan-2-yl]-phenylmethoxycarbamic acid?
The InChIKey is SNAJYQDRAISYJK-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19N2O7P/c1-10(12(16)14-7-8-23(19,20)21)15(13(17)18)22-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,14,16)(H,17,18)(H2,19,20,21)/t10-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2-phosphonoethylamino)propan-2-yl]-phenylmethoxycarbamic acid?
[(2S)-1-oxo-1-(2-phosphonoethylamino)propan-2-yl]-phenylmethoxycarbamic acid has a molecular weight of 346.28 g/mol, XLogP of 0.78, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2-phosphonoethylamino)propan-2-yl]-phenylmethoxycarbamic acid is sourced from PubChem (CID 91595643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).