methyl 3-amino-4-diphenylphosphoryl-2-methylbutanoate;hydrochloride

C18H23ClNO3P — CID 171618153

IUPACmethyl 3-amino-4-diphenylphosphoryl-2-methylbutanoate;hydrochloride
SMILESCOC(=O)C(C)C(N)CP(=O)(c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C18H22NO3P.ClH/c1-14(18(20)22-2)17(19)13-23(21,15-9-5-3-6-10-15)16-11-7-4-8-12-16;/h3-12,14,17H,13,19H2,1-2H3;1H
InChIKeySCBUBGDFICOJHO-UHFFFAOYSA-N
MW367.81 g/mol
LogP2.56
Rot. Bonds6

About methyl 3-amino-4-diphenylphosphoryl-2-methylbutanoate;hydrochloride

methyl 3-amino-4-diphenylphosphoryl-2-methylbutanoate;hydrochloride (PubChem CID 171618153) has the molecular formula C18H23ClNO3P and a molecular weight of 367.81 g/mol. Its IUPAC name is methyl 3-amino-4-diphenylphosphoryl-2-methylbutanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-amino-4-diphenylphosphoryl-2-methylbutanoate;hydrochloride
PubChem CID171618153
Molecular FormulaC18H23ClNO3P
Molecular Weight367.81 g/mol
Exact Mass367.11
IUPAC Namemethyl 3-amino-4-diphenylphosphoryl-2-methylbutanoate;hydrochloride
SMILESCOC(=O)C(C)C(N)CP(=O)(c1ccccc1)c1ccccc1.Cl
InChIInChI=1S/C18H22NO3P.ClH/c1-14(18(20)22-2)17(19)13-23(21,15-9-5-3-6-10-15)16-11-7-4-8-12-16;/h3-12,14,17H,13,19H2,1-2H3;1H
InChIKeySCBUBGDFICOJHO-UHFFFAOYSA-N
XLogP2.56
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.81
LogP ≤ 52.56
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 3-amino-4-diphenylphosphoryl-2-methylbutanoate;hydrochloride?
The IUPAC name of methyl 3-amino-4-diphenylphosphoryl-2-methylbutanoate;hydrochloride (CID 171618153) is methyl 3-amino-4-diphenylphosphoryl-2-methylbutanoate;hydrochloride.
What is the SMILES notation for methyl 3-amino-4-diphenylphosphoryl-2-methylbutanoate;hydrochloride?
The canonical SMILES for methyl 3-amino-4-diphenylphosphoryl-2-methylbutanoate;hydrochloride is COC(=O)C(C)C(N)CP(=O)(c1ccccc1)c1ccccc1.Cl.
What is the InChIKey of methyl 3-amino-4-diphenylphosphoryl-2-methylbutanoate;hydrochloride?
The InChIKey is SCBUBGDFICOJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22NO3P.ClH/c1-14(18(20)22-2)17(19)13-23(21,15-9-5-3-6-10-15)16-11-7-4-8-12-16;/h3-12,14,17H,13,19H2,1-2H3;1H.
What are the key properties of methyl 3-amino-4-diphenylphosphoryl-2-methylbutanoate;hydrochloride?
methyl 3-amino-4-diphenylphosphoryl-2-methylbutanoate;hydrochloride has a molecular weight of 367.81 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-diphenylphosphoryl-2-methylbutanoate;hydrochloride is sourced from PubChem (CID 171618153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).