(2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid;(2R)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid;tert-butyl (2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoate;tert-butyl (2R)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoate

C92H112F4N4O20S4 — CID 158313075

IUPAC(2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid;(2R)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid;tert-butyl (2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoate;tert-butyl (2R)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoate
SMILESC=C(F)C[C@@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1ccc(OCCC)cc1.C=C(F)C[C@@H](C(=O)OC(C)(C)C)N(Cc1ccccc1)S(=O)(=O)c1ccc(OCCC)cc1.C=C(F)C[C@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1ccc(OCCC)cc1.C=C(F)C[C@H](C(=O)OC(C)(C)C)N(Cc1ccccc1)S(=O)(=O)c1ccc(OCCC)cc1
InChIInChI=1S/2C25H32FNO5S.2C21H24FNO5S/c2*1-6-16-31-21-12-14-22(15-13-21)33(29,30)27(18-20-10-8-7-9-11-20)23(17-19(2)26)24(28)32-25(3,4)5;2*1-3-13-28-18-9-11-19(12-10-18)29(26,27)23(15-17-7-5-4-6-8-17)20(21(24)25)14-16(2)22/h2*7-15,23H,2,6,16-18H2,1,3-5H3;2*4-12,20H,2-3,13-15H2,1H3,(H,24,25)/t2*23-;2*20-/m1010/s1
InChIKeyGNXJNNIYGAXHIF-XMVGQCMWSA-N
MW1798.18 g/mol
LogP18.49
Rot. Bonds44

About (2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid;(2R)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid;tert-butyl (2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoate;tert-butyl (2R)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoate

(2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid;(2R)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid;tert-butyl (2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoate;tert-butyl (2R)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoate (PubChem CID 158313075) has the molecular formula C92H112F4N4O20S4 and a molecular weight of 1798.18 g/mol. Its IUPAC name is (2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid;(2R)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid;tert-butyl (2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoate;tert-butyl (2R)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoate.

Molecular Properties

Compound Name(2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid;(2R)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid;tert-butyl (2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoate;tert-butyl (2R)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoate
PubChem CID158313075
Molecular FormulaC92H112F4N4O20S4
Molecular Weight1798.18 g/mol
Exact Mass1796.67
IUPAC Name(2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid;(2R)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid;tert-butyl (2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoate;tert-butyl (2R)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoate
SMILESC=C(F)C[C@@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1ccc(OCCC)cc1.C=C(F)C[C@@H](C(=O)OC(C)(C)C)N(Cc1ccccc1)S(=O)(=O)c1ccc(OCCC)cc1.C=C(F)C[C@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1ccc(OCCC)cc1.C=C(F)C[C@H](C(=O)OC(C)(C)C)N(Cc1ccccc1)S(=O)(=O)c1ccc(OCCC)cc1
InChIInChI=1S/2C25H32FNO5S.2C21H24FNO5S/c2*1-6-16-31-21-12-14-22(15-13-21)33(29,30)27(18-20-10-8-7-9-11-20)23(17-19(2)26)24(28)32-25(3,4)5;2*1-3-13-28-18-9-11-19(12-10-18)29(26,27)23(15-17-7-5-4-6-8-17)20(21(24)25)14-16(2)22/h2*7-15,23H,2,6,16-18H2,1,3-5H3;2*4-12,20H,2-3,13-15H2,1H3,(H,24,25)/t2*23-;2*20-/m1010/s1
InChIKeyGNXJNNIYGAXHIF-XMVGQCMWSA-N
XLogP18.49
TPSA313.64 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds44
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001798.18
LogP ≤ 518.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze (2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid;(2R)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid;tert-butyl (2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoate;tert-butyl (2R)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoate with MolForge

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Related Compounds

(2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid
CID 89136703
tert-butyl 2-[benzyl-[4-(2-fluoroethoxy)phenyl]sulfonylamino]-4-fluoropent-4-enoate
CID 89120334
tert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate
CID 100984415
tert-butyl (2S)-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]butanoate
CID 70956889
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 22907064
2-[4-[[(2S)-4-fluoro-1-(hydroxyamino)-1-oxopent-4-en-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]phenoxy]ethyl 4-methylbenzenesulfonate
CID 71465374
(2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 11825728
2-[benzyl-[4-(2-fluoroethoxy)phenyl]sulfonylamino]-N-hydroxy-3-methylbutanamide
CID 74080477
tert-butyl (2R)-2-[[4-(2-chloroethoxy)phenyl]sulfonylmethyl]-4-fluoropent-4-enoate
CID 160725579
(2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-4,4-dimethylpentanamide
CID 10645799
(2R)-4-fluoro-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]pent-4-enamide
CID 71465371
(2R)-4-amino-2-[[2-[[[(1S)-3-amino-1-carboxy-3-oxopropyl]-(4-methoxyphenyl)sulfonylamino]methyl]phenyl]methyl-(4-methoxyphenyl)sulfonylamino]-4-oxobutanoic acid
CID 154653225

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid;(2R)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid;tert-butyl (2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoate;tert-butyl (2R)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoate?
The IUPAC name of (2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid;(2R)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid;tert-butyl (2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoate;tert-butyl (2R)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoate (CID 158313075) is (2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid;(2R)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid;tert-butyl (2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoate;tert-butyl (2R)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoate.
What is the SMILES notation for (2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid;(2R)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid;tert-butyl (2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoate;tert-butyl (2R)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoate?
The canonical SMILES for (2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid;(2R)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid;tert-butyl (2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoate;tert-butyl (2R)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoate is C=C(F)C[C@@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1ccc(OCCC)cc1.C=C(F)C[C@@H](C(=O)OC(C)(C)C)N(Cc1ccccc1)S(=O)(=O)c1ccc(OCCC)cc1.C=C(F)C[C@H](C(=O)O)N(Cc1ccccc1)S(=O)(=O)c1ccc(OCCC)cc1.C=C(F)C[C@H](C(=O)OC(C)(C)C)N(Cc1ccccc1)S(=O)(=O)c1ccc(OCCC)cc1.
What is the InChIKey of (2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid;(2R)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid;tert-butyl (2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoate;tert-butyl (2R)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoate?
The InChIKey is GNXJNNIYGAXHIF-XMVGQCMWSA-N. The full InChI is InChI=1S/2C25H32FNO5S.2C21H24FNO5S/c2*1-6-16-31-21-12-14-22(15-13-21)33(29,30)27(18-20-10-8-7-9-11-20)23(17-19(2)26)24(28)32-25(3,4)5;2*1-3-13-28-18-9-11-19(12-10-18)29(26,27)23(15-17-7-5-4-6-8-17)20(21(24)25)14-16(2)22/h2*7-15,23H,2,6,16-18H2,1,3-5H3;2*4-12,20H,2-3,13-15H2,1H3,(H,24,25)/t2*23-;2*20-/m1010/s1.
What are the key properties of (2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid;(2R)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid;tert-butyl (2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoate;tert-butyl (2R)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoate?
(2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid;(2R)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid;tert-butyl (2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoate;tert-butyl (2R)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoate has a molecular weight of 1798.18 g/mol, XLogP of 18.49, 44 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid;(2R)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoic acid;tert-butyl (2S)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoate;tert-butyl (2R)-2-[benzyl-(4-propoxyphenyl)sulfonylamino]-4-fluoropent-4-enoate is sourced from PubChem (CID 158313075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).