[(2S)-2-[[chloro(phenoxy)phosphoryl]amino]propyl] butanoate

C13H19ClNO4P — CID 59185393

IUPAC[(2S)-2-[[chloro(phenoxy)phosphoryl]amino]propyl] butanoate
SMILESCCCC(=O)OC[C@H](C)NP(=O)(Cl)Oc1ccccc1
InChIInChI=1S/C13H19ClNO4P/c1-3-7-13(16)18-10-11(2)15-20(14,17)19-12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3,(H,15,17)/t11-,20?/m0/s1
InChIKeyAIIJAZDBFWOBRD-ZOZMEPSFSA-N
MW319.72 g/mol
LogP3.73
Rot. Bonds8

About [(2S)-2-[[chloro(phenoxy)phosphoryl]amino]propyl] butanoate

[(2S)-2-[[chloro(phenoxy)phosphoryl]amino]propyl] butanoate (PubChem CID 59185393) has the molecular formula C13H19ClNO4P and a molecular weight of 319.72 g/mol. Its IUPAC name is [(2S)-2-[[chloro(phenoxy)phosphoryl]amino]propyl] butanoate.

Molecular Properties

Compound Name[(2S)-2-[[chloro(phenoxy)phosphoryl]amino]propyl] butanoate
PubChem CID59185393
Molecular FormulaC13H19ClNO4P
Molecular Weight319.72 g/mol
Exact Mass319.07
IUPAC Name[(2S)-2-[[chloro(phenoxy)phosphoryl]amino]propyl] butanoate
SMILESCCCC(=O)OC[C@H](C)NP(=O)(Cl)Oc1ccccc1
InChIInChI=1S/C13H19ClNO4P/c1-3-7-13(16)18-10-11(2)15-20(14,17)19-12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3,(H,15,17)/t11-,20?/m0/s1
InChIKeyAIIJAZDBFWOBRD-ZOZMEPSFSA-N
XLogP3.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.72
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

heptadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate
CID 168741486
(5S)-5-[[chloro(phenoxy)phosphoryl]amino]-4-methylhexan-3-one
CID 122518408
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
[(2S)-2-hydroxy-3-phenoxypropyl] butanoate
CID 102180796
octadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 168741359
tetradecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 168741409
N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-phenoxyphosphonamidic acid
CID 141478072
ethyl 2-[[2-methylpropyl(phenoxy)phosphoryl]amino]propanoate
CID 134359855
cyclobutyl 2-[[chloro(phenoxy)phosphoryl]amino]propanoate
CID 72517256

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[chloro(phenoxy)phosphoryl]amino]propyl] butanoate?
The IUPAC name of [(2S)-2-[[chloro(phenoxy)phosphoryl]amino]propyl] butanoate (CID 59185393) is [(2S)-2-[[chloro(phenoxy)phosphoryl]amino]propyl] butanoate.
What is the SMILES notation for [(2S)-2-[[chloro(phenoxy)phosphoryl]amino]propyl] butanoate?
The canonical SMILES for [(2S)-2-[[chloro(phenoxy)phosphoryl]amino]propyl] butanoate is CCCC(=O)OC[C@H](C)NP(=O)(Cl)Oc1ccccc1.
What is the InChIKey of [(2S)-2-[[chloro(phenoxy)phosphoryl]amino]propyl] butanoate?
The InChIKey is AIIJAZDBFWOBRD-ZOZMEPSFSA-N. The full InChI is InChI=1S/C13H19ClNO4P/c1-3-7-13(16)18-10-11(2)15-20(14,17)19-12-8-5-4-6-9-12/h4-6,8-9,11H,3,7,10H2,1-2H3,(H,15,17)/t11-,20?/m0/s1.
What are the key properties of [(2S)-2-[[chloro(phenoxy)phosphoryl]amino]propyl] butanoate?
[(2S)-2-[[chloro(phenoxy)phosphoryl]amino]propyl] butanoate has a molecular weight of 319.72 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[chloro(phenoxy)phosphoryl]amino]propyl] butanoate is sourced from PubChem (CID 59185393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).