methyl (2S)-2-(diphenylphosphorylamino)-3-methylbutanoate

C18H22NO3P — CID 59318206

IUPACmethyl (2S)-2-(diphenylphosphorylamino)-3-methylbutanoate
SMILESCOC(=O)[C@@H](NP(=O)(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C18H22NO3P/c1-14(2)17(18(20)22-3)19-23(21,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,17H,1-3H3,(H,19,21)/t17-/m0/s1
InChIKeyIEHRMFMIHKGIDB-KRWDZBQOSA-N
MW331.35 g/mol
LogP2.70
Rot. Bonds6

About methyl (2S)-2-(diphenylphosphorylamino)-3-methylbutanoate

methyl (2S)-2-(diphenylphosphorylamino)-3-methylbutanoate (PubChem CID 59318206) has the molecular formula C18H22NO3P and a molecular weight of 331.35 g/mol. Its IUPAC name is methyl (2S)-2-(diphenylphosphorylamino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(diphenylphosphorylamino)-3-methylbutanoate
PubChem CID59318206
Molecular FormulaC18H22NO3P
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Namemethyl (2S)-2-(diphenylphosphorylamino)-3-methylbutanoate
SMILESCOC(=O)[C@@H](NP(=O)(c1ccccc1)c1ccccc1)C(C)C
InChIInChI=1S/C18H22NO3P/c1-14(2)17(18(20)22-3)19-23(21,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,17H,1-3H3,(H,19,21)/t17-/m0/s1
InChIKeyIEHRMFMIHKGIDB-KRWDZBQOSA-N
XLogP2.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2S)-2-(diphenylphosphorylamino)-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-(diphenylphosphorylamino)-3-methylbutanoate (CID 59318206) is methyl (2S)-2-(diphenylphosphorylamino)-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-(diphenylphosphorylamino)-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-(diphenylphosphorylamino)-3-methylbutanoate is COC(=O)[C@@H](NP(=O)(c1ccccc1)c1ccccc1)C(C)C.
What is the InChIKey of methyl (2S)-2-(diphenylphosphorylamino)-3-methylbutanoate?
The InChIKey is IEHRMFMIHKGIDB-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H22NO3P/c1-14(2)17(18(20)22-3)19-23(21,15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-14,17H,1-3H3,(H,19,21)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-(diphenylphosphorylamino)-3-methylbutanoate?
methyl (2S)-2-(diphenylphosphorylamino)-3-methylbutanoate has a molecular weight of 331.35 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(diphenylphosphorylamino)-3-methylbutanoate is sourced from PubChem (CID 59318206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).