phosphono (2S)-2-[ethyl(methoxy)amino]-3-phenylpropanoate

C12H18NO6P — CID 54098175

IUPACphosphono (2S)-2-[ethyl(methoxy)amino]-3-phenylpropanoate
SMILESCCN(OC)[C@@H](Cc1ccccc1)C(=O)OP(=O)(O)O
InChIInChI=1S/C12H18NO6P/c1-3-13(18-2)11(12(14)19-20(15,16)17)9-10-7-5-4-6-8-10/h4-8,11H,3,9H2,1-2H3,(H2,15,16,17)/t11-/m0/s1
InChIKeyMYPYXDADNPDTKJ-NSHDSACASA-N
MW303.25 g/mol
LogP1.12
Rot. Bonds7

About phosphono (2S)-2-[ethyl(methoxy)amino]-3-phenylpropanoate

phosphono (2S)-2-[ethyl(methoxy)amino]-3-phenylpropanoate (PubChem CID 54098175) has the molecular formula C12H18NO6P and a molecular weight of 303.25 g/mol. Its IUPAC name is phosphono (2S)-2-[ethyl(methoxy)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namephosphono (2S)-2-[ethyl(methoxy)amino]-3-phenylpropanoate
PubChem CID54098175
Molecular FormulaC12H18NO6P
Molecular Weight303.25 g/mol
Exact Mass303.09
IUPAC Namephosphono (2S)-2-[ethyl(methoxy)amino]-3-phenylpropanoate
SMILESCCN(OC)[C@@H](Cc1ccccc1)C(=O)OP(=O)(O)O
InChIInChI=1S/C12H18NO6P/c1-3-13(18-2)11(12(14)19-20(15,16)17)9-10-7-5-4-6-8-10/h4-8,11H,3,9H2,1-2H3,(H2,15,16,17)/t11-/m0/s1
InChIKeyMYPYXDADNPDTKJ-NSHDSACASA-N
XLogP1.12
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.25
LogP ≤ 51.12
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'}

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Related Compounds

(2S)-2-[ethyl(methoxy)amino]-3-(4-methylphenyl)propanoic acid
CID 175818735
1,1'-biphenyl;phosphono 2-methylbutanoate
CID 174600883
methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid
CID 67831434
phosphono (2S)-2-(N-methoxyanilino)propanoate
CID 57269453
(2S)-2-[ethyl-[(2S)-2-(methylamino)-3-phenylpropanoyl]oxyamino]-3-phenylpropanoic acid
CID 123886328
(2R)-2-amino-N-ethyl-N-(1-methoxypropan-2-yl)-3-phenylpropanamide
CID 78985414
(2S)-2-amino-N-ethyl-N-(1-methoxypropan-2-yl)-3-phenylpropanamide
CID 61163368
1-dimethoxyphosphoryl-N,N-diethyl-2-phenylethanamine
CID 134929442
(2S)-2-[diphenylphosphoryl(methyl)amino]-3-phenylpropanoic acid
CID 71387585
[(2S)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid;[(2R)-2-amino-3-phenylpropanoyl]oxyphosphonamidic acid
CID 175759924
2-[bis(phosphonomethyl)amino]-3-phenylpropanoic acid
CID 23728656
amino-(1-phenyl-3-phosphonooxybutan-2-yl)carbamic acid
CID 154073361

Frequently Asked Questions

What is the IUPAC name of phosphono (2S)-2-[ethyl(methoxy)amino]-3-phenylpropanoate?
The IUPAC name of phosphono (2S)-2-[ethyl(methoxy)amino]-3-phenylpropanoate (CID 54098175) is phosphono (2S)-2-[ethyl(methoxy)amino]-3-phenylpropanoate.
What is the SMILES notation for phosphono (2S)-2-[ethyl(methoxy)amino]-3-phenylpropanoate?
The canonical SMILES for phosphono (2S)-2-[ethyl(methoxy)amino]-3-phenylpropanoate is CCN(OC)[C@@H](Cc1ccccc1)C(=O)OP(=O)(O)O.
What is the InChIKey of phosphono (2S)-2-[ethyl(methoxy)amino]-3-phenylpropanoate?
The InChIKey is MYPYXDADNPDTKJ-NSHDSACASA-N. The full InChI is InChI=1S/C12H18NO6P/c1-3-13(18-2)11(12(14)19-20(15,16)17)9-10-7-5-4-6-8-10/h4-8,11H,3,9H2,1-2H3,(H2,15,16,17)/t11-/m0/s1.
What are the key properties of phosphono (2S)-2-[ethyl(methoxy)amino]-3-phenylpropanoate?
phosphono (2S)-2-[ethyl(methoxy)amino]-3-phenylpropanoate has a molecular weight of 303.25 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono (2S)-2-[ethyl(methoxy)amino]-3-phenylpropanoate is sourced from PubChem (CID 54098175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).