methyl (2S)-2-[[chloro-(4-pentylphenoxy)phosphoryl]amino]propanoate

C15H23ClNO4P — CID 10405425

IUPACmethyl (2S)-2-[[chloro-(4-pentylphenoxy)phosphoryl]amino]propanoate
SMILESCCCCCc1ccc(OP(=O)(Cl)N[C@@H](C)C(=O)OC)cc1
InChIInChI=1S/C15H23ClNO4P/c1-4-5-6-7-13-8-10-14(11-9-13)21-22(16,19)17-12(2)15(18)20-3/h8-12H,4-7H2,1-3H3,(H,17,19)/t12-,22?/m0/s1
InChIKeyGDBSXYQZKMWJCS-BJDAYTSDSA-N
MW347.78 g/mol
LogP4.30
Rot. Bonds9

About methyl (2S)-2-[[chloro-(4-pentylphenoxy)phosphoryl]amino]propanoate

methyl (2S)-2-[[chloro-(4-pentylphenoxy)phosphoryl]amino]propanoate (PubChem CID 10405425) has the molecular formula C15H23ClNO4P and a molecular weight of 347.78 g/mol. Its IUPAC name is methyl (2S)-2-[[chloro-(4-pentylphenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[chloro-(4-pentylphenoxy)phosphoryl]amino]propanoate
PubChem CID10405425
Molecular FormulaC15H23ClNO4P
Molecular Weight347.78 g/mol
Exact Mass347.11
IUPAC Namemethyl (2S)-2-[[chloro-(4-pentylphenoxy)phosphoryl]amino]propanoate
SMILESCCCCCc1ccc(OP(=O)(Cl)N[C@@H](C)C(=O)OC)cc1
InChIInChI=1S/C15H23ClNO4P/c1-4-5-6-7-13-8-10-14(11-9-13)21-22(16,19)17-12(2)15(18)20-3/h8-12H,4-7H2,1-3H3,(H,17,19)/t12-,22?/m0/s1
InChIKeyGDBSXYQZKMWJCS-BJDAYTSDSA-N
XLogP4.30
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.78
LogP ≤ 54.30
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
pentadecan-8-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate
CID 168741609
(4-tridecylphenyl) dihydrogen phosphate
CID 151425347
tris(4-hexadecylphenyl) phosphate
CID 139663142
(4-dodecylphenyl) methyl hydrogen phosphate
CID 57162479
methyl (4-octylphenyl) carbonate
CID 118690298
(4-decylphenyl) methyl carbonate
CID 118690238
benzyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]propanoate
CID 155759130
methyl (2S)-2-[[[3-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-propylphosphoryl]oxy-2-(3-methylphenyl)-5-pentylphenoxy]-propylphosphoryl]amino]propanoate
CID 155575696
methyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]-3-methylbutanoate
CID 46914183
[4-(6-oxohenicosyl)phenyl] sulfanyl hydrogen phosphate
CID 171819425
butyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate
CID 59483399

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[chloro-(4-pentylphenoxy)phosphoryl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[chloro-(4-pentylphenoxy)phosphoryl]amino]propanoate (CID 10405425) is methyl (2S)-2-[[chloro-(4-pentylphenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[chloro-(4-pentylphenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[chloro-(4-pentylphenoxy)phosphoryl]amino]propanoate is CCCCCc1ccc(OP(=O)(Cl)N[C@@H](C)C(=O)OC)cc1.
What is the InChIKey of methyl (2S)-2-[[chloro-(4-pentylphenoxy)phosphoryl]amino]propanoate?
The InChIKey is GDBSXYQZKMWJCS-BJDAYTSDSA-N. The full InChI is InChI=1S/C15H23ClNO4P/c1-4-5-6-7-13-8-10-14(11-9-13)21-22(16,19)17-12(2)15(18)20-3/h8-12H,4-7H2,1-3H3,(H,17,19)/t12-,22?/m0/s1.
What are the key properties of methyl (2S)-2-[[chloro-(4-pentylphenoxy)phosphoryl]amino]propanoate?
methyl (2S)-2-[[chloro-(4-pentylphenoxy)phosphoryl]amino]propanoate has a molecular weight of 347.78 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[chloro-(4-pentylphenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 10405425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).