(2R)-2-[[chloro(phenoxy)phosphoryl]amino]-3-(4-fluorophenyl)-2-methylpropanoic acid

C16H16ClFNO4P — CID 138503981

IUPAC(2R)-2-[[chloro(phenoxy)phosphoryl]amino]-3-(4-fluorophenyl)-2-methylpropanoic acid
SMILESC[C@](Cc1ccc(F)cc1)(NP(=O)(Cl)Oc1ccccc1)C(=O)O
InChIInChI=1S/C16H16ClFNO4P/c1-16(15(20)21,11-12-7-9-13(18)10-8-12)19-24(17,22)23-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,19,22)(H,20,21)/t16-,24?/m1/s1
InChIKeyCQCCMOVADSMHGE-YAOANENCSA-N
MW371.73 g/mol
LogP4.23
Rot. Bonds7

About (2R)-2-[[chloro(phenoxy)phosphoryl]amino]-3-(4-fluorophenyl)-2-methylpropanoic acid

(2R)-2-[[chloro(phenoxy)phosphoryl]amino]-3-(4-fluorophenyl)-2-methylpropanoic acid (PubChem CID 138503981) has the molecular formula C16H16ClFNO4P and a molecular weight of 371.73 g/mol. Its IUPAC name is (2R)-2-[[chloro(phenoxy)phosphoryl]amino]-3-(4-fluorophenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[chloro(phenoxy)phosphoryl]amino]-3-(4-fluorophenyl)-2-methylpropanoic acid
PubChem CID138503981
Molecular FormulaC16H16ClFNO4P
Molecular Weight371.73 g/mol
Exact Mass371.05
IUPAC Name(2R)-2-[[chloro(phenoxy)phosphoryl]amino]-3-(4-fluorophenyl)-2-methylpropanoic acid
SMILESC[C@](Cc1ccc(F)cc1)(NP(=O)(Cl)Oc1ccccc1)C(=O)O
InChIInChI=1S/C16H16ClFNO4P/c1-16(15(20)21,11-12-7-9-13(18)10-8-12)19-24(17,22)23-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,19,22)(H,20,21)/t16-,24?/m1/s1
InChIKeyCQCCMOVADSMHGE-YAOANENCSA-N
XLogP4.23
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.73
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-anilino-3-(4-fluorophenyl)-2-methylpropanoic acid
CID 114832037
2-[(4-fluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899520
(2S)-2-(hydroxyamino)-2-methyl-3-phenylpropanoic acid
CID 88787436
(2S)-2-methyl-2-(methylamino)-3-phenylpropanoic acid;hydrochloride
CID 66988599
[4-[3-(4-fluorophenyl)propyl]phenyl] phenyl hydrogen phosphate
CID 21402062
2,4-dimethyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]pentanoic acid
CID 121304000
2-(3-fluoro-5-methylanilino)-2-methyl-3-phenylpropanoic acid
CID 79044451
2-[(4-fluorophenyl)methylamino]-2,4-dimethylpentanoic acid
CID 68854962
1-(4-fluorophenyl)-2-phenylpropan-2-ol
CID 53329553
3-(4-chlorophenyl)-2-methyl-2-(methylamino)propanoic acid
CID 24978280
2-[(4-fluorophenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149275
benzyl 2-methyl-2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 143327358

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[chloro(phenoxy)phosphoryl]amino]-3-(4-fluorophenyl)-2-methylpropanoic acid?
The IUPAC name of (2R)-2-[[chloro(phenoxy)phosphoryl]amino]-3-(4-fluorophenyl)-2-methylpropanoic acid (CID 138503981) is (2R)-2-[[chloro(phenoxy)phosphoryl]amino]-3-(4-fluorophenyl)-2-methylpropanoic acid.
What is the SMILES notation for (2R)-2-[[chloro(phenoxy)phosphoryl]amino]-3-(4-fluorophenyl)-2-methylpropanoic acid?
The canonical SMILES for (2R)-2-[[chloro(phenoxy)phosphoryl]amino]-3-(4-fluorophenyl)-2-methylpropanoic acid is C[C@](Cc1ccc(F)cc1)(NP(=O)(Cl)Oc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[chloro(phenoxy)phosphoryl]amino]-3-(4-fluorophenyl)-2-methylpropanoic acid?
The InChIKey is CQCCMOVADSMHGE-YAOANENCSA-N. The full InChI is InChI=1S/C16H16ClFNO4P/c1-16(15(20)21,11-12-7-9-13(18)10-8-12)19-24(17,22)23-14-5-3-2-4-6-14/h2-10H,11H2,1H3,(H,19,22)(H,20,21)/t16-,24?/m1/s1.
What are the key properties of (2R)-2-[[chloro(phenoxy)phosphoryl]amino]-3-(4-fluorophenyl)-2-methylpropanoic acid?
(2R)-2-[[chloro(phenoxy)phosphoryl]amino]-3-(4-fluorophenyl)-2-methylpropanoic acid has a molecular weight of 371.73 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[chloro(phenoxy)phosphoryl]amino]-3-(4-fluorophenyl)-2-methylpropanoic acid is sourced from PubChem (CID 138503981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).