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

C31H38ClN2O5P — CID 134976525

IUPACmethyl 2-[2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]propanoylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)OCCP(Cl)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H38ClN2O5P/c1-23(2)22-28(30(36)38-4)34-29(35)24(3)33-31(37)39-20-21-40(32,25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-19,23-24,28H,20-22H2,1-4H3,(H,33,37)(H,34,35)
InChIKeyIXIBSKKTSJSPKX-UHFFFAOYSA-N
MW585.08 g/mol
LogP4.49
Rot. Bonds12

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

methyl 2-[2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]propanoylamino]-4-methylpentanoate (PubChem CID 134976525) has the molecular formula C31H38ClN2O5P and a molecular weight of 585.08 g/mol. Its IUPAC name is methyl 2-[2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]propanoylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]propanoylamino]-4-methylpentanoate
PubChem CID134976525
Molecular FormulaC31H38ClN2O5P
Molecular Weight585.08 g/mol
Exact Mass584.22
IUPAC Namemethyl 2-[2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]propanoylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)OCCP(Cl)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H38ClN2O5P/c1-23(2)22-28(30(36)38-4)34-29(35)24(3)33-31(37)39-20-21-40(32,25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-19,23-24,28H,20-22H2,1-4H3,(H,33,37)(H,34,35)
InChIKeyIXIBSKKTSJSPKX-UHFFFAOYSA-N
XLogP4.49
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.08
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]propanoylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]propanoylamino]-4-methylpentanoate (CID 134976525) is methyl 2-[2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]propanoylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]propanoylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]propanoylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)OCCP(Cl)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-[2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]propanoylamino]-4-methylpentanoate?
The InChIKey is IXIBSKKTSJSPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN2O5P/c1-23(2)22-28(30(36)38-4)34-29(35)24(3)33-31(37)39-20-21-40(32,25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-19,23-24,28H,20-22H2,1-4H3,(H,33,37)(H,34,35).
What are the key properties of methyl 2-[2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]propanoylamino]-4-methylpentanoate?
methyl 2-[2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]propanoylamino]-4-methylpentanoate has a molecular weight of 585.08 g/mol, XLogP of 4.49, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]propanoylamino]-4-methylpentanoate is sourced from PubChem (CID 134976525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).