benzyl (2S)-2-(N-phosphonooxyanilino)propanoate

C16H18NO6P — CID 174867908

IUPACbenzyl (2S)-2-(N-phosphonooxyanilino)propanoate
SMILESC[C@@H](C(=O)OCc1ccccc1)N(OP(=O)(O)O)c1ccccc1
InChIInChI=1S/C16H18NO6P/c1-13(16(18)22-12-14-8-4-2-5-9-14)17(23-24(19,20)21)15-10-6-3-7-11-15/h2-11,13H,12H2,1H3,(H2,19,20,21)/t13-/m0/s1
InChIKeyRXMCFEGJYSWTGL-ZDUSSCGKSA-N
MW351.30 g/mol
LogP2.65
Rot. Bonds7

About benzyl (2S)-2-(N-phosphonooxyanilino)propanoate

benzyl (2S)-2-(N-phosphonooxyanilino)propanoate (PubChem CID 174867908) has the molecular formula C16H18NO6P and a molecular weight of 351.30 g/mol. Its IUPAC name is benzyl (2S)-2-(N-phosphonooxyanilino)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-(N-phosphonooxyanilino)propanoate
PubChem CID174867908
Molecular FormulaC16H18NO6P
Molecular Weight351.30 g/mol
Exact Mass351.09
IUPAC Namebenzyl (2S)-2-(N-phosphonooxyanilino)propanoate
SMILESC[C@@H](C(=O)OCc1ccccc1)N(OP(=O)(O)O)c1ccccc1
InChIInChI=1S/C16H18NO6P/c1-13(16(18)22-12-14-8-4-2-5-9-14)17(23-24(19,20)21)15-10-6-3-7-11-15/h2-11,13H,12H2,1H3,(H2,19,20,21)/t13-/m0/s1
InChIKeyRXMCFEGJYSWTGL-ZDUSSCGKSA-N
XLogP2.65
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.30
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-(N-phosphonooxyanilino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 2-(N-propylanilino)propanoate
CID 174478380
phosphono (2S)-2-(N-methoxyanilino)propanoate
CID 57269453
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl 2-methyl-3-(N-methylanilino)propanoate
CID 106484216
benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate
CID 126485622
benzyl (2S)-2-(N-(4-methylphenyl)sulfonylanilino)propanoate
CID 142742404
1-phenylmethoxyethylphosphonic acid
CID 174787824
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl (2R,3S)-2-amino-3-phenylmethoxybutanoate
CID 7019780
benzyl 3-hydroxy-2-methyl-3-phenylmethoxypropanoate
CID 167055654
2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(N-phosphonooxyanilino)propanoate?
The IUPAC name of benzyl (2S)-2-(N-phosphonooxyanilino)propanoate (CID 174867908) is benzyl (2S)-2-(N-phosphonooxyanilino)propanoate.
What is the SMILES notation for benzyl (2S)-2-(N-phosphonooxyanilino)propanoate?
The canonical SMILES for benzyl (2S)-2-(N-phosphonooxyanilino)propanoate is C[C@@H](C(=O)OCc1ccccc1)N(OP(=O)(O)O)c1ccccc1.
What is the InChIKey of benzyl (2S)-2-(N-phosphonooxyanilino)propanoate?
The InChIKey is RXMCFEGJYSWTGL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18NO6P/c1-13(16(18)22-12-14-8-4-2-5-9-14)17(23-24(19,20)21)15-10-6-3-7-11-15/h2-11,13H,12H2,1H3,(H2,19,20,21)/t13-/m0/s1.
What are the key properties of benzyl (2S)-2-(N-phosphonooxyanilino)propanoate?
benzyl (2S)-2-(N-phosphonooxyanilino)propanoate has a molecular weight of 351.30 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(N-phosphonooxyanilino)propanoate is sourced from PubChem (CID 174867908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).