dimethyl (2S,4S)-2-(2-fluoro-6-nitrophenoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C18H23FN2O9 — CID 169193372

IUPACdimethyl (2S,4S)-2-(2-fluoro-6-nitrophenoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCOC(=O)[C@H](C[C@H](Oc1c(F)cccc1[N+](=O)[O-])C(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H23FN2O9/c1-18(2,3)30-17(24)20-11(15(22)27-4)9-13(16(23)28-5)29-14-10(19)7-6-8-12(14)21(25)26/h6-8,11,13H,9H2,1-5H3,(H,20,24)/t11-,13-/m0/s1
InChIKeyQUJQWXCNBYNXHP-AAEUAGOBSA-N
MW430.39 g/mol
LogP2.11
Rot. Bonds8

About dimethyl (2S,4S)-2-(2-fluoro-6-nitrophenoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

dimethyl (2S,4S)-2-(2-fluoro-6-nitrophenoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 169193372) has the molecular formula C18H23FN2O9 and a molecular weight of 430.39 g/mol. Its IUPAC name is dimethyl (2S,4S)-2-(2-fluoro-6-nitrophenoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2S,4S)-2-(2-fluoro-6-nitrophenoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
PubChem CID169193372
Molecular FormulaC18H23FN2O9
Molecular Weight430.39 g/mol
Exact Mass430.14
IUPAC Namedimethyl (2S,4S)-2-(2-fluoro-6-nitrophenoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCOC(=O)[C@H](C[C@H](Oc1c(F)cccc1[N+](=O)[O-])C(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H23FN2O9/c1-18(2,3)30-17(24)20-11(15(22)27-4)9-13(16(23)28-5)29-14-10(19)7-6-8-12(14)21(25)26/h6-8,11,13H,9H2,1-5H3,(H,20,24)/t11-,13-/m0/s1
InChIKeyQUJQWXCNBYNXHP-AAEUAGOBSA-N
XLogP2.11
TPSA143.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl (4S)-2-(2-chloro-5-nitropyrimidin-4-yl)oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 169193384
methyl 3-(3-fluoro-2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156599503
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroanilino)pentanoate
CID 175198220
2-(2-fluoro-6-nitrophenoxy)pentanehydrazide
CID 104832467
(2-fluoro-6-nitrophenyl) methyl carbonate
CID 67247258
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)carbonyloxypropanoate
CID 90193200
3-(2-bromo-6-nitrophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 77267687
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitro-4-phosphanyloxyphenyl)propanoate
CID 175078693
methyl (2R)-3-(3-fluoro-4-nitrophenyl)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10815418
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-nitro-4-(trifluoromethylsulfonyl)phenyl]propanoate
CID 67807639
methyl 3-(4-cyano-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 77352925
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)sulfonyl-pent-4-enylamino]propanoate
CID 58798683

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,4S)-2-(2-fluoro-6-nitrophenoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The IUPAC name of dimethyl (2S,4S)-2-(2-fluoro-6-nitrophenoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 169193372) is dimethyl (2S,4S)-2-(2-fluoro-6-nitrophenoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.
What is the SMILES notation for dimethyl (2S,4S)-2-(2-fluoro-6-nitrophenoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The canonical SMILES for dimethyl (2S,4S)-2-(2-fluoro-6-nitrophenoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is COC(=O)[C@H](C[C@H](Oc1c(F)cccc1[N+](=O)[O-])C(=O)OC)NC(=O)OC(C)(C)C.
What is the InChIKey of dimethyl (2S,4S)-2-(2-fluoro-6-nitrophenoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The InChIKey is QUJQWXCNBYNXHP-AAEUAGOBSA-N. The full InChI is InChI=1S/C18H23FN2O9/c1-18(2,3)30-17(24)20-11(15(22)27-4)9-13(16(23)28-5)29-14-10(19)7-6-8-12(14)21(25)26/h6-8,11,13H,9H2,1-5H3,(H,20,24)/t11-,13-/m0/s1.
What are the key properties of dimethyl (2S,4S)-2-(2-fluoro-6-nitrophenoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
dimethyl (2S,4S)-2-(2-fluoro-6-nitrophenoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 430.39 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,4S)-2-(2-fluoro-6-nitrophenoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 169193372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).