methyl (2S)-3-methyl-2-[methyl-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]oxybutanoate

C19H30NO6P — CID 67784782

IUPACmethyl (2S)-3-methyl-2-[methyl-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]oxybutanoate
SMILESCOC(=O)[C@@H](OP(C)(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C
InChIInChI=1S/C19H30NO6P/c1-13(2)16(18(21)24-5)26-27(6,23)17(14(3)4)20-19(22)25-12-15-10-8-7-9-11-15/h7-11,13-14,16-17H,12H2,1-6H3,(H,20,22)/t16-,17+,27?/m0/s1
InChIKeyIDQIRQYREDOXIV-KRXSAHMKSA-N
MW399.42 g/mol
LogP4.02
Rot. Bonds9

About methyl (2S)-3-methyl-2-[methyl-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]oxybutanoate

methyl (2S)-3-methyl-2-[methyl-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]oxybutanoate (PubChem CID 67784782) has the molecular formula C19H30NO6P and a molecular weight of 399.42 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[methyl-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]oxybutanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[methyl-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]oxybutanoate
PubChem CID67784782
Molecular FormulaC19H30NO6P
Molecular Weight399.42 g/mol
Exact Mass399.18
IUPAC Namemethyl (2S)-3-methyl-2-[methyl-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]oxybutanoate
SMILESCOC(=O)[C@@H](OP(C)(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C
InChIInChI=1S/C19H30NO6P/c1-13(2)16(18(21)24-5)26-27(6,23)17(14(3)4)20-19(22)25-12-15-10-8-7-9-11-15/h7-11,13-14,16-17H,12H2,1-6H3,(H,20,22)/t16-,17+,27?/m0/s1
InChIKeyIDQIRQYREDOXIV-KRXSAHMKSA-N
XLogP4.02
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (2S)-3-methyl-2-[methyl-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]oxybutanoate with MolForge

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Related Compounds

[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid
CID 12524618
methyl (2R)-3-methyl-2-(phenylmethoxycarbonylaminooxy)butanoate
CID 11097976
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
methyl 3-methyl-2-phenylmethoxybutanoate
CID 13289114
methyl (2S)-3-methyl-2-phenylmethoxybutanoate
CID 11096185
methyl 2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
CID 2734718
benzyl N-[[methoxy(methyl)phosphoryl]-phenylmethyl]carbamate
CID 134104684
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
methoxy-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 12074004
methyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 77177528
methyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
CID 56634953
methyl (2S,3R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-(phenylmethoxycarbonylamino)butanoate
CID 162415252

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[methyl-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]oxybutanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[methyl-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]oxybutanoate (CID 67784782) is methyl (2S)-3-methyl-2-[methyl-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]oxybutanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[methyl-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]oxybutanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[methyl-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]oxybutanoate is COC(=O)[C@@H](OP(C)(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[methyl-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]oxybutanoate?
The InChIKey is IDQIRQYREDOXIV-KRXSAHMKSA-N. The full InChI is InChI=1S/C19H30NO6P/c1-13(2)16(18(21)24-5)26-27(6,23)17(14(3)4)20-19(22)25-12-15-10-8-7-9-11-15/h7-11,13-14,16-17H,12H2,1-6H3,(H,20,22)/t16-,17+,27?/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[methyl-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]oxybutanoate?
methyl (2S)-3-methyl-2-[methyl-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]oxybutanoate has a molecular weight of 399.42 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[methyl-[(1R)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]oxybutanoate is sourced from PubChem (CID 67784782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).