[chloro(phenoxy)phosphoryl] (2R)-2-(dodecylamino)propanoate

C21H35ClNO4P — CID 91301189

IUPAC[chloro(phenoxy)phosphoryl] (2R)-2-(dodecylamino)propanoate
SMILESCCCCCCCCCCCCN[C@H](C)C(=O)OP(=O)(Cl)Oc1ccccc1
InChIInChI=1S/C21H35ClNO4P/c1-3-4-5-6-7-8-9-10-11-15-18-23-19(2)21(24)27-28(22,25)26-20-16-13-12-14-17-20/h12-14,16-17,19,23H,3-11,15,18H2,1-2H3/t19-,28?/m1/s1
InChIKeyJZFUMGVRUJCTBL-OJQMSQGESA-N
MW431.94 g/mol
LogP6.85
Rot. Bonds16

About [chloro(phenoxy)phosphoryl] (2R)-2-(dodecylamino)propanoate

[chloro(phenoxy)phosphoryl] (2R)-2-(dodecylamino)propanoate (PubChem CID 91301189) has the molecular formula C21H35ClNO4P and a molecular weight of 431.94 g/mol. Its IUPAC name is [chloro(phenoxy)phosphoryl] (2R)-2-(dodecylamino)propanoate.

Molecular Properties

Compound Name[chloro(phenoxy)phosphoryl] (2R)-2-(dodecylamino)propanoate
PubChem CID91301189
Molecular FormulaC21H35ClNO4P
Molecular Weight431.94 g/mol
Exact Mass431.20
IUPAC Name[chloro(phenoxy)phosphoryl] (2R)-2-(dodecylamino)propanoate
SMILESCCCCCCCCCCCCN[C@H](C)C(=O)OP(=O)(Cl)Oc1ccccc1
InChIInChI=1S/C21H35ClNO4P/c1-3-4-5-6-7-8-9-10-11-15-18-23-19(2)21(24)27-28(22,25)26-20-16-13-12-14-17-20/h12-14,16-17,19,23H,3-11,15,18H2,1-2H3/t19-,28?/m1/s1
InChIKeyJZFUMGVRUJCTBL-OJQMSQGESA-N
XLogP6.85
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.94
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
ethyl 2-(heptylamino)propanoate
CID 61498650
ethyl 2-(hexylamino)propanoate
CID 13388952
[chloro(phenoxy)phosphoryl] (2S)-2-(methoxyamino)-3-methylbutanoate
CID 20598722
ethyl 2-[[2-methylpropyl(phenoxy)phosphoryl]amino]propanoate
CID 134359855
methyl 2-(octylamino)propanoate
CID 60780709
methyl 2-(tetradecylamino)propanoate
CID 174995791
2-(octylamino)-N-phenylpropanamide
CID 78914372
hexadecyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835415
N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-phenoxyphosphonamidic acid
CID 141478072
phenoxy(undecyl)phosphinic acid
CID 87383274

Frequently Asked Questions

What is the IUPAC name of [chloro(phenoxy)phosphoryl] (2R)-2-(dodecylamino)propanoate?
The IUPAC name of [chloro(phenoxy)phosphoryl] (2R)-2-(dodecylamino)propanoate (CID 91301189) is [chloro(phenoxy)phosphoryl] (2R)-2-(dodecylamino)propanoate.
What is the SMILES notation for [chloro(phenoxy)phosphoryl] (2R)-2-(dodecylamino)propanoate?
The canonical SMILES for [chloro(phenoxy)phosphoryl] (2R)-2-(dodecylamino)propanoate is CCCCCCCCCCCCN[C@H](C)C(=O)OP(=O)(Cl)Oc1ccccc1.
What is the InChIKey of [chloro(phenoxy)phosphoryl] (2R)-2-(dodecylamino)propanoate?
The InChIKey is JZFUMGVRUJCTBL-OJQMSQGESA-N. The full InChI is InChI=1S/C21H35ClNO4P/c1-3-4-5-6-7-8-9-10-11-15-18-23-19(2)21(24)27-28(22,25)26-20-16-13-12-14-17-20/h12-14,16-17,19,23H,3-11,15,18H2,1-2H3/t19-,28?/m1/s1.
What are the key properties of [chloro(phenoxy)phosphoryl] (2R)-2-(dodecylamino)propanoate?
[chloro(phenoxy)phosphoryl] (2R)-2-(dodecylamino)propanoate has a molecular weight of 431.94 g/mol, XLogP of 6.85, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro(phenoxy)phosphoryl] (2R)-2-(dodecylamino)propanoate is sourced from PubChem (CID 91301189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).