methyl (2S,3R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-(phenylmethoxycarbonylamino)butanoate

C14H20NO8P — CID 162415252

IUPACmethyl (2S,3R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)OP(=O)(O)OC
InChIInChI=1S/C14H20NO8P/c1-10(23-24(18,19)21-3)12(13(16)20-2)15-14(17)22-9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,15,17)(H,18,19)/t10-,12+/m1/s1
InChIKeyGVGWSNCTKMQNAN-PWSUYJOCSA-N
MW361.29 g/mol
LogP1.61
Rot. Bonds8

About methyl (2S,3R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-(phenylmethoxycarbonylamino)butanoate

methyl (2S,3R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 162415252) has the molecular formula C14H20NO8P and a molecular weight of 361.29 g/mol. Its IUPAC name is methyl (2S,3R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID162415252
Molecular FormulaC14H20NO8P
Molecular Weight361.29 g/mol
Exact Mass361.09
IUPAC Namemethyl (2S,3R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)OP(=O)(O)OC
InChIInChI=1S/C14H20NO8P/c1-10(23-24(18,19)21-3)12(13(16)20-2)15-14(17)22-9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,15,17)(H,18,19)/t10-,12+/m1/s1
InChIKeyGVGWSNCTKMQNAN-PWSUYJOCSA-N
XLogP1.61
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
methyl 4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 77177528
methyl 2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
CID 2734718
methoxy-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 12074004
methyl (2S,3R)-4-[tert-butyl-[(2-methylpropan-2-yl)oxy]phosphoryl]-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 140641773
methyl (2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 100937559
[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid
CID 12524618
(2R,3R)-4-(methoxyamino)-2-methyl-4-oxo-3-(phenylmethoxycarbonylamino)butane-1-sulfonic acid
CID 118915477
benzyl N-(1-dimethoxyphosphoryl-2-oxo-2-phenylethyl)carbamate
CID 102190004
methyl 3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 168869008
benzyl N-(1-dimethoxyphosphoryl-2-oxobutyl)carbamate
CID 59913356
methoxy-[3-phenyl-2-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 23213402

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl (2S,3R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-(phenylmethoxycarbonylamino)butanoate (CID 162415252) is methyl (2S,3R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl (2S,3R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl (2S,3R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-(phenylmethoxycarbonylamino)butanoate is COC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)OP(=O)(O)OC.
What is the InChIKey of methyl (2S,3R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is GVGWSNCTKMQNAN-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H20NO8P/c1-10(23-24(18,19)21-3)12(13(16)20-2)15-14(17)22-9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,15,17)(H,18,19)/t10-,12+/m1/s1.
What are the key properties of methyl (2S,3R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-(phenylmethoxycarbonylamino)butanoate?
methyl (2S,3R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 361.29 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 162415252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).