methyl 3-[2-cyanoethoxy(hydroxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C13H23N2O8P — CID 23420398

IUPACmethyl 3-[2-cyanoethoxy(hydroxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)C(C)OP(=O)(O)OCCC#N
InChIInChI=1S/C13H23N2O8P/c1-9(23-24(18,19)21-8-6-7-14)10(11(16)20-5)15-12(17)22-13(2,3)4/h9-10H,6,8H2,1-5H3,(H,15,17)(H,18,19)
InChIKeyTWFOQWLQOYVGOF-UHFFFAOYSA-N
MW366.31 g/mol
LogP1.49
Rot. Bonds8

About methyl 3-[2-cyanoethoxy(hydroxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl 3-[2-cyanoethoxy(hydroxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 23420398) has the molecular formula C13H23N2O8P and a molecular weight of 366.31 g/mol. Its IUPAC name is methyl 3-[2-cyanoethoxy(hydroxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-[2-cyanoethoxy(hydroxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID23420398
Molecular FormulaC13H23N2O8P
Molecular Weight366.31 g/mol
Exact Mass366.12
IUPAC Namemethyl 3-[2-cyanoethoxy(hydroxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)C(C)OP(=O)(O)OCCC#N
InChIInChI=1S/C13H23N2O8P/c1-9(23-24(18,19)21-8-6-7-14)10(11(16)20-5)15-12(17)22-13(2,3)4/h9-10H,6,8H2,1-5H3,(H,15,17)(H,18,19)
InChIKeyTWFOQWLQOYVGOF-UHFFFAOYSA-N
XLogP1.49
TPSA144.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.31
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[2-cyanoethoxy(hydroxy)phosphoryl]oxyethyl]carbamate
CID 141250925
methyl (2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87786553
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
methyl (2R,3S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 130655477
methyl (2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 124652362
methyl 2-[[2-cyanoethoxy(hydroxy)phosphinothioyl]amino]propanoate
CID 23420320
tert-butyl N-(1-amino-3-dioxidophosphinothioyloxy-1-oxobutan-2-yl)carbamate
CID 23420364
methyl (2S)-3-methyl-2-[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoate
CID 95560766
methyl (2S)-4-(2-cyanoethylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170770663
methyl 4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 131841417
methyl (2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 130664858
4-cyano-3,3-dideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 171725067

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-cyanoethoxy(hydroxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl 3-[2-cyanoethoxy(hydroxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 23420398) is methyl 3-[2-cyanoethoxy(hydroxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl 3-[2-cyanoethoxy(hydroxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl 3-[2-cyanoethoxy(hydroxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)C(NC(=O)OC(C)(C)C)C(C)OP(=O)(O)OCCC#N.
What is the InChIKey of methyl 3-[2-cyanoethoxy(hydroxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is TWFOQWLQOYVGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N2O8P/c1-9(23-24(18,19)21-8-6-7-14)10(11(16)20-5)15-12(17)22-13(2,3)4/h9-10H,6,8H2,1-5H3,(H,15,17)(H,18,19).
What are the key properties of methyl 3-[2-cyanoethoxy(hydroxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl 3-[2-cyanoethoxy(hydroxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 366.31 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-cyanoethoxy(hydroxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 23420398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).