methyl (2S)-2-[[1-deuterioethyl(ethyl)phosphoryl]amino]-3-(2-fluorophenyl)propanoate

C14H21FNO3P — CID 57239408

IUPACmethyl (2S)-2-[[1-deuterioethyl(ethyl)phosphoryl]amino]-3-(2-fluorophenyl)propanoate
SMILES[2H]C(C)P(=O)(CC)N[C@@H](Cc1ccccc1F)C(=O)OC
InChIInChI=1S/C14H21FNO3P/c1-4-20(18,5-2)16-13(14(17)19-3)10-11-8-6-7-9-12(11)15/h6-9,13H,4-5,10H2,1-3H3,(H,16,18)/t13-/m0/s1/i4D/t4?,13-,20?
InChIKeyNTHVDRZWJHCSPA-UXXVAYPSSA-N
MW302.30 g/mol
LogP2.82
Rot. Bonds7

About methyl (2S)-2-[[1-deuterioethyl(ethyl)phosphoryl]amino]-3-(2-fluorophenyl)propanoate

methyl (2S)-2-[[1-deuterioethyl(ethyl)phosphoryl]amino]-3-(2-fluorophenyl)propanoate (PubChem CID 57239408) has the molecular formula C14H21FNO3P and a molecular weight of 302.30 g/mol. Its IUPAC name is methyl (2S)-2-[[1-deuterioethyl(ethyl)phosphoryl]amino]-3-(2-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-deuterioethyl(ethyl)phosphoryl]amino]-3-(2-fluorophenyl)propanoate
PubChem CID57239408
Molecular FormulaC14H21FNO3P
Molecular Weight302.30 g/mol
Exact Mass302.13
IUPAC Namemethyl (2S)-2-[[1-deuterioethyl(ethyl)phosphoryl]amino]-3-(2-fluorophenyl)propanoate
SMILES[2H]C(C)P(=O)(CC)N[C@@H](Cc1ccccc1F)C(=O)OC
InChIInChI=1S/C14H21FNO3P/c1-4-20(18,5-2)16-13(14(17)19-3)10-11-8-6-7-9-12(11)15/h6-9,13H,4-5,10H2,1-3H3,(H,16,18)/t13-/m0/s1/i4D/t4?,13-,20?
InChIKeyNTHVDRZWJHCSPA-UXXVAYPSSA-N
XLogP2.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-amino-3-(2-fluorophenyl)propanoate;hydrochloride
CID 69489037
methyl 2-cyano-3-(2-fluorophenyl)propanoate
CID 70700074
methyl 2-[(2-fluorophenyl)methylamino]hexanoate
CID 113268584
4-(2-fluorophenyl)-3-(methylamino)butan-2-one
CID 76637468
methyl 2-[(3-fluoro-2-hydroxyphenyl)methylamino]butanoate
CID 114283733
methyl (2S)-3-(2-fluorophenyl)-2-(1,3-thiazol-2-ylcarbamothioylamino)propanoate
CID 22868893
methyl (2R)-3-(2-fluorophenyl)-2-[hydroxy(phenyl)methoxy]propanoate
CID 144861536
methyl 2-[(2-fluorophenyl)methylcarbamoylamino]-3-phenylpropanoate
CID 3831321
2-amino-3-(2-fluorophenyl)-N-methylpropanamide
CID 116850583
2-amino-1-(2-fluorophenyl)pentan-3-one
CID 77428239
(4R)-4-amino-5-(2-fluorophenyl)pentan-2-one
CID 59650649
tert-butyl 3-(2-fluorophenyl)-2-formamidopropanoate
CID 142321737

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-deuterioethyl(ethyl)phosphoryl]amino]-3-(2-fluorophenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[1-deuterioethyl(ethyl)phosphoryl]amino]-3-(2-fluorophenyl)propanoate (CID 57239408) is methyl (2S)-2-[[1-deuterioethyl(ethyl)phosphoryl]amino]-3-(2-fluorophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[1-deuterioethyl(ethyl)phosphoryl]amino]-3-(2-fluorophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[1-deuterioethyl(ethyl)phosphoryl]amino]-3-(2-fluorophenyl)propanoate is [2H]C(C)P(=O)(CC)N[C@@H](Cc1ccccc1F)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[1-deuterioethyl(ethyl)phosphoryl]amino]-3-(2-fluorophenyl)propanoate?
The InChIKey is NTHVDRZWJHCSPA-UXXVAYPSSA-N. The full InChI is InChI=1S/C14H21FNO3P/c1-4-20(18,5-2)16-13(14(17)19-3)10-11-8-6-7-9-12(11)15/h6-9,13H,4-5,10H2,1-3H3,(H,16,18)/t13-/m0/s1/i4D/t4?,13-,20?.
What are the key properties of methyl (2S)-2-[[1-deuterioethyl(ethyl)phosphoryl]amino]-3-(2-fluorophenyl)propanoate?
methyl (2S)-2-[[1-deuterioethyl(ethyl)phosphoryl]amino]-3-(2-fluorophenyl)propanoate has a molecular weight of 302.30 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-deuterioethyl(ethyl)phosphoryl]amino]-3-(2-fluorophenyl)propanoate is sourced from PubChem (CID 57239408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).