methyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-4-methylpentanoate

C28H33ClNO4P — CID 134976891

IUPACmethyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)OCCP(Cl)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33ClNO4P/c1-22(2)21-26(27(31)33-3)30-28(32)34-19-20-35(29,23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,22,26H,19-21H2,1-3H3,(H,30,32)
InChIKeyTXFVNXCVAZICFQ-UHFFFAOYSA-N
MW514.00 g/mol
LogP4.98
Rot. Bonds10

About methyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-4-methylpentanoate

methyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-4-methylpentanoate (PubChem CID 134976891) has the molecular formula C28H33ClNO4P and a molecular weight of 514.00 g/mol. Its IUPAC name is methyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-4-methylpentanoate
PubChem CID134976891
Molecular FormulaC28H33ClNO4P
Molecular Weight514.00 g/mol
Exact Mass513.18
IUPAC Namemethyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)OCCP(Cl)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H33ClNO4P/c1-22(2)21-26(27(31)33-3)30-28(32)34-19-20-35(29,23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,22,26H,19-21H2,1-3H3,(H,30,32)
InChIKeyTXFVNXCVAZICFQ-UHFFFAOYSA-N
XLogP4.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.00
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-4-methylpentanoate (CID 134976891) is methyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)OCCP(Cl)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-4-methylpentanoate?
The InChIKey is TXFVNXCVAZICFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClNO4P/c1-22(2)21-26(27(31)33-3)30-28(32)34-19-20-35(29,23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,22,26H,19-21H2,1-3H3,(H,30,32).
What are the key properties of methyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-4-methylpentanoate?
methyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-4-methylpentanoate has a molecular weight of 514.00 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]-4-methylpentanoate is sourced from PubChem (CID 134976891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).