(5S)-5-[[chloro(phenoxy)phosphoryl]amino]-4-methylhexan-3-one

C13H19ClNO3P — CID 122518408

IUPAC(5S)-5-[[chloro(phenoxy)phosphoryl]amino]-4-methylhexan-3-one
SMILESCCC(=O)C(C)[C@H](C)NP(=O)(Cl)Oc1ccccc1
InChIInChI=1S/C13H19ClNO3P/c1-4-13(16)10(2)11(3)15-19(14,17)18-12-8-6-5-7-9-12/h5-11H,4H2,1-3H3,(H,15,17)/t10?,11-,19?/m0/s1
InChIKeyPMUGSVNENYMNNZ-JVIGMCFJSA-N
MW303.73 g/mol
LogP4.01
Rot. Bonds7

About (5S)-5-[[chloro(phenoxy)phosphoryl]amino]-4-methylhexan-3-one

(5S)-5-[[chloro(phenoxy)phosphoryl]amino]-4-methylhexan-3-one (PubChem CID 122518408) has the molecular formula C13H19ClNO3P and a molecular weight of 303.73 g/mol. Its IUPAC name is (5S)-5-[[chloro(phenoxy)phosphoryl]amino]-4-methylhexan-3-one.

Molecular Properties

Compound Name(5S)-5-[[chloro(phenoxy)phosphoryl]amino]-4-methylhexan-3-one
PubChem CID122518408
Molecular FormulaC13H19ClNO3P
Molecular Weight303.73 g/mol
Exact Mass303.08
IUPAC Name(5S)-5-[[chloro(phenoxy)phosphoryl]amino]-4-methylhexan-3-one
SMILESCCC(=O)C(C)[C@H](C)NP(=O)(Cl)Oc1ccccc1
InChIInChI=1S/C13H19ClNO3P/c1-4-13(16)10(2)11(3)15-19(14,17)18-12-8-6-5-7-9-12/h5-11H,4H2,1-3H3,(H,15,17)/t10?,11-,19?/m0/s1
InChIKeyPMUGSVNENYMNNZ-JVIGMCFJSA-N
XLogP4.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.73
LogP ≤ 54.01
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

[(2S)-2-[[chloro(phenoxy)phosphoryl]amino]propyl] butanoate
CID 59185393
heptadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate
CID 168741486
dimethyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]butanedioate
CID 11994048
propan-2-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-2-phosphanylacetate
CID 146559026
pentadecan-8-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate
CID 168741609
2-ethylbutyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 171611728
cyclobutyl 2-[[chloro(phenoxy)phosphoryl]amino]propanoate
CID 72517256
benzyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]propanoate
CID 155759130
octadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 168741359
tetradecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 168741409
methyl (2S)-3-[chloro(phenoxy)phosphoryl]-2-methylpropanoate
CID 58475101
2-[[chloro-(4-iodophenoxy)phosphoryl]amino]propanoic acid
CID 130297948

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[chloro(phenoxy)phosphoryl]amino]-4-methylhexan-3-one?
The IUPAC name of (5S)-5-[[chloro(phenoxy)phosphoryl]amino]-4-methylhexan-3-one (CID 122518408) is (5S)-5-[[chloro(phenoxy)phosphoryl]amino]-4-methylhexan-3-one.
What is the SMILES notation for (5S)-5-[[chloro(phenoxy)phosphoryl]amino]-4-methylhexan-3-one?
The canonical SMILES for (5S)-5-[[chloro(phenoxy)phosphoryl]amino]-4-methylhexan-3-one is CCC(=O)C(C)[C@H](C)NP(=O)(Cl)Oc1ccccc1.
What is the InChIKey of (5S)-5-[[chloro(phenoxy)phosphoryl]amino]-4-methylhexan-3-one?
The InChIKey is PMUGSVNENYMNNZ-JVIGMCFJSA-N. The full InChI is InChI=1S/C13H19ClNO3P/c1-4-13(16)10(2)11(3)15-19(14,17)18-12-8-6-5-7-9-12/h5-11H,4H2,1-3H3,(H,15,17)/t10?,11-,19?/m0/s1.
What are the key properties of (5S)-5-[[chloro(phenoxy)phosphoryl]amino]-4-methylhexan-3-one?
(5S)-5-[[chloro(phenoxy)phosphoryl]amino]-4-methylhexan-3-one has a molecular weight of 303.73 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[chloro(phenoxy)phosphoryl]amino]-4-methylhexan-3-one is sourced from PubChem (CID 122518408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).