[chloro(phenoxy)phosphoryl] (2S)-2-(methoxyamino)-3-methylbutanoate

C12H17ClNO5P — CID 20598722

IUPAC[chloro(phenoxy)phosphoryl] (2S)-2-(methoxyamino)-3-methylbutanoate
SMILESCON[C@H](C(=O)OP(=O)(Cl)Oc1ccccc1)C(C)C
InChIInChI=1S/C12H17ClNO5P/c1-9(2)11(14-17-3)12(15)19-20(13,16)18-10-7-5-4-6-8-10/h4-9,11,14H,1-3H3/t11-,20?/m0/s1
InChIKeyRTLQQKYJSPDKND-ZOZMEPSFSA-N
MW321.70 g/mol
LogP3.13
Rot. Bonds7

About [chloro(phenoxy)phosphoryl] (2S)-2-(methoxyamino)-3-methylbutanoate

[chloro(phenoxy)phosphoryl] (2S)-2-(methoxyamino)-3-methylbutanoate (PubChem CID 20598722) has the molecular formula C12H17ClNO5P and a molecular weight of 321.70 g/mol. Its IUPAC name is [chloro(phenoxy)phosphoryl] (2S)-2-(methoxyamino)-3-methylbutanoate.

Molecular Properties

Compound Name[chloro(phenoxy)phosphoryl] (2S)-2-(methoxyamino)-3-methylbutanoate
PubChem CID20598722
Molecular FormulaC12H17ClNO5P
Molecular Weight321.70 g/mol
Exact Mass321.05
IUPAC Name[chloro(phenoxy)phosphoryl] (2S)-2-(methoxyamino)-3-methylbutanoate
SMILESCON[C@H](C(=O)OP(=O)(Cl)Oc1ccccc1)C(C)C
InChIInChI=1S/C12H17ClNO5P/c1-9(2)11(14-17-3)12(15)19-20(13,16)18-10-7-5-4-6-8-10/h4-9,11,14H,1-3H3/t11-,20?/m0/s1
InChIKeyRTLQQKYJSPDKND-ZOZMEPSFSA-N
XLogP3.13
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.70
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[chloro(phenoxy)phosphoryl] (2S)-2-(methoxyamino)-3-phenylpropanoate
CID 20598719
[chloro-(4-fluorophenoxy)phosphoryl] (2S)-2-(methoxyamino)propanoate
CID 20598686
[chloro(phenoxy)phosphoryl] (2R)-2-(dodecylamino)propanoate
CID 91301189
methyl (2S)-3-[chloro(phenoxy)phosphoryl]-2-methylpropanoate
CID 58475101
argon;[chloro(phenoxy)phosphoryl]oxybenzene
CID 159408422
methyl (2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoate
CID 122485284
methyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]-3-methylbutanoate
CID 46914183
dimethyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]butanedioate
CID 11994048
[(4-bromophenoxy)-hydroxyphosphoryl] (2S)-2-(methoxyamino)propanoate
CID 56617340
propan-2-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-2-phosphanylacetate
CID 146559026
methyl (2S)-2-[[2,2-dimethylpropyl(phenoxy)phosphoryl]amino]propanoate
CID 176807905
(2S)-3-methyl-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]butanoic acid
CID 166746540

Frequently Asked Questions

What is the IUPAC name of [chloro(phenoxy)phosphoryl] (2S)-2-(methoxyamino)-3-methylbutanoate?
The IUPAC name of [chloro(phenoxy)phosphoryl] (2S)-2-(methoxyamino)-3-methylbutanoate (CID 20598722) is [chloro(phenoxy)phosphoryl] (2S)-2-(methoxyamino)-3-methylbutanoate.
What is the SMILES notation for [chloro(phenoxy)phosphoryl] (2S)-2-(methoxyamino)-3-methylbutanoate?
The canonical SMILES for [chloro(phenoxy)phosphoryl] (2S)-2-(methoxyamino)-3-methylbutanoate is CON[C@H](C(=O)OP(=O)(Cl)Oc1ccccc1)C(C)C.
What is the InChIKey of [chloro(phenoxy)phosphoryl] (2S)-2-(methoxyamino)-3-methylbutanoate?
The InChIKey is RTLQQKYJSPDKND-ZOZMEPSFSA-N. The full InChI is InChI=1S/C12H17ClNO5P/c1-9(2)11(14-17-3)12(15)19-20(13,16)18-10-7-5-4-6-8-10/h4-9,11,14H,1-3H3/t11-,20?/m0/s1.
What are the key properties of [chloro(phenoxy)phosphoryl] (2S)-2-(methoxyamino)-3-methylbutanoate?
[chloro(phenoxy)phosphoryl] (2S)-2-(methoxyamino)-3-methylbutanoate has a molecular weight of 321.70 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro(phenoxy)phosphoryl] (2S)-2-(methoxyamino)-3-methylbutanoate is sourced from PubChem (CID 20598722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).