(2S,3S,4S,5R,6R)-6-[2-(ethoxycarbonylamino)-5-(4-fluoro-N-methylanilino)anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid

C22H26FN3O8 — CID 131699227

IUPAC(2S,3S,4S,5R,6R)-6-[2-(ethoxycarbonylamino)-5-(4-fluoro-N-methylanilino)anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCOC(=O)Nc1ccc(N(C)c2ccc(F)cc2)cc1N[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H26FN3O8/c1-3-33-22(32)25-14-9-8-13(26(2)12-6-4-11(23)5-7-12)10-15(14)24-20-18(29)16(27)17(28)19(34-20)21(30)31/h4-10,16-20,24,27-29H,3H2,1-2H3,(H,25,32)(H,30,31)/t16-,17-,18+,19-,20+/m0/s1
InChIKeyQFCIRTMTMBKUCC-UHZRXMQZSA-N
MW479.46 g/mol
LogP1.47
Rot. Bonds7

About (2S,3S,4S,5R,6R)-6-[2-(ethoxycarbonylamino)-5-(4-fluoro-N-methylanilino)anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[2-(ethoxycarbonylamino)-5-(4-fluoro-N-methylanilino)anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 131699227) has the molecular formula C22H26FN3O8 and a molecular weight of 479.46 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[2-(ethoxycarbonylamino)-5-(4-fluoro-N-methylanilino)anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-[2-(ethoxycarbonylamino)-5-(4-fluoro-N-methylanilino)anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID131699227
Molecular FormulaC22H26FN3O8
Molecular Weight479.46 g/mol
Exact Mass479.17
IUPAC Name(2S,3S,4S,5R,6R)-6-[2-(ethoxycarbonylamino)-5-(4-fluoro-N-methylanilino)anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCOC(=O)Nc1ccc(N(C)c2ccc(F)cc2)cc1N[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H26FN3O8/c1-3-33-22(32)25-14-9-8-13(26(2)12-6-4-11(23)5-7-12)10-15(14)24-20-18(29)16(27)17(28)19(34-20)21(30)31/h4-10,16-20,24,27-29H,3H2,1-2H3,(H,25,32)(H,30,31)/t16-,17-,18+,19-,20+/m0/s1
InChIKeyQFCIRTMTMBKUCC-UHZRXMQZSA-N
XLogP1.47
TPSA160.82 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.46
LogP ≤ 51.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl N-[4-(4-fluoro-N-methylanilino)-2-nitrophenyl]carbamate
CID 90017833
ethyl N-[2-amino-6-(4-fluoro-N-methylanilino)-3-pyridinyl]carbamate
CID 66509094
ethyl N-[4-[but-2-ynyl-[(4-fluorophenyl)methyl]amino]-2-(ethoxycarbonylamino)phenyl]carbamate
CID 71558372
propyl N-[4-[(4-fluorophenyl)methyl-methylamino]-2-methoxyphenyl]carbamate
CID 10247026
ethyl N-[2-amino-6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]carbamate
CID 110186737
propyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(propoxycarbonylamino)phenyl]carbamate
CID 155560988
bromo N-(2-ethyl-4-fluorophenyl)carbamate
CID 175405896
ethyl N-[4-[(4-fluoroanilino)methyl]-2-methylphenyl]carbamate
CID 10266902
benzyl N-[4-(ethoxycarbonylamino)-3-nitrophenyl]-N-[(4-fluorophenyl)methyl]carbamate
CID 134489838
ethyl N-[2-amino-4-[(4-fluoro-N-[3-(trifluoromethyl)phenyl]anilino)methyl]phenyl]carbamate
CID 69266372
ethyl 2-(4-fluoro-2-methylanilino)-2-oxoacetate
CID 60893380
ethyl 2-(4-fluoro-2-methoxyanilino)-2-oxoacetate
CID 54967859

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[2-(ethoxycarbonylamino)-5-(4-fluoro-N-methylanilino)anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-6-[2-(ethoxycarbonylamino)-5-(4-fluoro-N-methylanilino)anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 131699227) is (2S,3S,4S,5R,6R)-6-[2-(ethoxycarbonylamino)-5-(4-fluoro-N-methylanilino)anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[2-(ethoxycarbonylamino)-5-(4-fluoro-N-methylanilino)anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-[2-(ethoxycarbonylamino)-5-(4-fluoro-N-methylanilino)anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCOC(=O)Nc1ccc(N(C)c2ccc(F)cc2)cc1N[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-[2-(ethoxycarbonylamino)-5-(4-fluoro-N-methylanilino)anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is QFCIRTMTMBKUCC-UHZRXMQZSA-N. The full InChI is InChI=1S/C22H26FN3O8/c1-3-33-22(32)25-14-9-8-13(26(2)12-6-4-11(23)5-7-12)10-15(14)24-20-18(29)16(27)17(28)19(34-20)21(30)31/h4-10,16-20,24,27-29H,3H2,1-2H3,(H,25,32)(H,30,31)/t16-,17-,18+,19-,20+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-[2-(ethoxycarbonylamino)-5-(4-fluoro-N-methylanilino)anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-6-[2-(ethoxycarbonylamino)-5-(4-fluoro-N-methylanilino)anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 479.46 g/mol, XLogP of 1.47, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-6-[2-(ethoxycarbonylamino)-5-(4-fluoro-N-methylanilino)anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 131699227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).