heptadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate

C26H45ClNO4P — CID 168741486

IUPACheptadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)[C@H](C)NP(=O)(Cl)Oc1ccccc1
InChIInChI=1S/C26H45ClNO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-31-26(29)24(2)28-33(27,30)32-25-21-18-17-19-22-25/h17-19,21-22,24H,3-16,20,23H2,1-2H3,(H,28,30)/t24-,33?/m0/s1
InChIKeyQFLGMABNPNAKOV-PPVAYSNCSA-N
MW502.08 g/mol
LogP8.81
Rot. Bonds21

About heptadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate

heptadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate (PubChem CID 168741486) has the molecular formula C26H45ClNO4P and a molecular weight of 502.08 g/mol. Its IUPAC name is heptadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Nameheptadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate
PubChem CID168741486
Molecular FormulaC26H45ClNO4P
Molecular Weight502.08 g/mol
Exact Mass501.28
IUPAC Nameheptadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)[C@H](C)NP(=O)(Cl)Oc1ccccc1
InChIInChI=1S/C26H45ClNO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-31-26(29)24(2)28-33(27,30)32-25-21-18-17-19-22-25/h17-19,21-22,24H,3-16,20,23H2,1-2H3,(H,28,30)/t24-,33?/m0/s1
InChIKeyQFLGMABNPNAKOV-PPVAYSNCSA-N
XLogP8.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.08
LogP ≤ 58.81
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

pentadecan-8-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate
CID 168741609
octadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 168741359
tetradecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-3-phenylpropanoate
CID 168741409
hexadecyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835415
butyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate
CID 59483399
methyl (2S)-2-[[chloro-(4-pentylphenoxy)phosphoryl]amino]propanoate
CID 10405425
butyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 86685817
[chloro(phenoxy)phosphoryl] (2R)-2-(dodecylamino)propanoate
CID 91301189
cyclobutyl 2-[[chloro(phenoxy)phosphoryl]amino]propanoate
CID 72517256
benzyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]propanoate
CID 155759130
butyl 2-bromo-3-phenylpropanoate;butyl 2-[[methyl(phenoxy)phosphoryl]amino]propanoate
CID 91335783
[(2S)-2-[[chloro(phenoxy)phosphoryl]amino]propyl] butanoate
CID 59185393

Frequently Asked Questions

What is the IUPAC name of heptadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate?
The IUPAC name of heptadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate (CID 168741486) is heptadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for heptadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for heptadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate is CCCCCCCCCCCCCCCCCOC(=O)[C@H](C)NP(=O)(Cl)Oc1ccccc1.
What is the InChIKey of heptadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate?
The InChIKey is QFLGMABNPNAKOV-PPVAYSNCSA-N. The full InChI is InChI=1S/C26H45ClNO4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-31-26(29)24(2)28-33(27,30)32-25-21-18-17-19-22-25/h17-19,21-22,24H,3-16,20,23H2,1-2H3,(H,28,30)/t24-,33?/m0/s1.
What are the key properties of heptadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate?
heptadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate has a molecular weight of 502.08 g/mol, XLogP of 8.81, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 168741486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).