pentadecan-8-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate

C24H41ClNO4P — CID 168741609

IUPACpentadecan-8-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate
SMILESCCCCCCCC(CCCCCCC)OC(=O)[C@H](C)N[P@](=O)(Cl)Oc1ccccc1
InChIInChI=1S/C24H41ClNO4P/c1-4-6-8-10-13-17-22(18-14-11-9-7-5-2)29-24(27)21(3)26-31(25,28)30-23-19-15-12-16-20-23/h12,15-16,19-22H,4-11,13-14,17-18H2,1-3H3,(H,26,28)/t21-,31-/m0/s1
InChIKeyBZRKCZQYBOLGOQ-BGOLNKOXSA-N
MW474.02 g/mol
LogP8.02
Rot. Bonds18

About pentadecan-8-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate

pentadecan-8-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate (PubChem CID 168741609) has the molecular formula C24H41ClNO4P and a molecular weight of 474.02 g/mol. Its IUPAC name is pentadecan-8-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepentadecan-8-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate
PubChem CID168741609
Molecular FormulaC24H41ClNO4P
Molecular Weight474.02 g/mol
Exact Mass473.25
IUPAC Namepentadecan-8-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate
SMILESCCCCCCCC(CCCCCCC)OC(=O)[C@H](C)N[P@](=O)(Cl)Oc1ccccc1
InChIInChI=1S/C24H41ClNO4P/c1-4-6-8-10-13-17-22(18-14-11-9-7-5-2)29-24(27)21(3)26-31(25,28)30-23-19-15-12-16-20-23/h12,15-16,19-22H,4-11,13-14,17-18H2,1-3H3,(H,26,28)/t21-,31-/m0/s1
InChIKeyBZRKCZQYBOLGOQ-BGOLNKOXSA-N
XLogP8.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.02
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

heptadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate
CID 168741486
octadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 168741359
tetradecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 168741409
methyl (2S)-2-[[chloro-(4-pentylphenoxy)phosphoryl]amino]propanoate
CID 10405425
cyclobutyl 2-[[chloro(phenoxy)phosphoryl]amino]propanoate
CID 72517256
dimethyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]butanedioate
CID 11994048
[(2S)-2-[[chloro(phenoxy)phosphoryl]amino]propyl] butanoate
CID 59185393
[chloro(phenoxy)phosphoryl] (2R)-2-(dodecylamino)propanoate
CID 91301189
benzyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]propanoate
CID 155759130
hexan-3-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175224175
(5S)-5-[[chloro(phenoxy)phosphoryl]amino]-4-methylhexan-3-one
CID 122518408
propan-2-yl 2-[[ethyl(phenoxy)phosphoryl]amino]propanoate
CID 123570379

Frequently Asked Questions

What is the IUPAC name of pentadecan-8-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate?
The IUPAC name of pentadecan-8-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate (CID 168741609) is pentadecan-8-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for pentadecan-8-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for pentadecan-8-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate is CCCCCCCC(CCCCCCC)OC(=O)[C@H](C)N[P@](=O)(Cl)Oc1ccccc1.
What is the InChIKey of pentadecan-8-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate?
The InChIKey is BZRKCZQYBOLGOQ-BGOLNKOXSA-N. The full InChI is InChI=1S/C24H41ClNO4P/c1-4-6-8-10-13-17-22(18-14-11-9-7-5-2)29-24(27)21(3)26-31(25,28)30-23-19-15-12-16-20-23/h12,15-16,19-22H,4-11,13-14,17-18H2,1-3H3,(H,26,28)/t21-,31-/m0/s1.
What are the key properties of pentadecan-8-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate?
pentadecan-8-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate has a molecular weight of 474.02 g/mol, XLogP of 8.02, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecan-8-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 168741609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).