tert-butyl 2-amino-5-[[(2S,3S)-4-(4-fluoroanilino)-2,3-dihydroxy-4-oxobutanoyl]amino]benzimidazole-1-carboxylate

C22H24FN5O6 — CID 24804096

IUPACtert-butyl 2-amino-5-[[(2S,3S)-4-(4-fluoroanilino)-2,3-dihydroxy-4-oxobutanoyl]amino]benzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(N)nc2cc(NC(=O)[C@@H](O)[C@H](O)C(=O)Nc3ccc(F)cc3)ccc21
InChIInChI=1S/C22H24FN5O6/c1-22(2,3)34-21(33)28-15-9-8-13(10-14(15)27-20(28)24)26-19(32)17(30)16(29)18(31)25-12-6-4-11(23)5-7-12/h4-10,16-17,29-30H,1-3H3,(H2,24,27)(H,25,31)(H,26,32)/t16-,17-/m0/s1
InChIKeySZGMPOLHVCTDGS-IRXDYDNUSA-N
MW473.46 g/mol
LogP1.84
Rot. Bonds5

About tert-butyl 2-amino-5-[[(2S,3S)-4-(4-fluoroanilino)-2,3-dihydroxy-4-oxobutanoyl]amino]benzimidazole-1-carboxylate

tert-butyl 2-amino-5-[[(2S,3S)-4-(4-fluoroanilino)-2,3-dihydroxy-4-oxobutanoyl]amino]benzimidazole-1-carboxylate (PubChem CID 24804096) has the molecular formula C22H24FN5O6 and a molecular weight of 473.46 g/mol. Its IUPAC name is tert-butyl 2-amino-5-[[(2S,3S)-4-(4-fluoroanilino)-2,3-dihydroxy-4-oxobutanoyl]amino]benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-5-[[(2S,3S)-4-(4-fluoroanilino)-2,3-dihydroxy-4-oxobutanoyl]amino]benzimidazole-1-carboxylate
PubChem CID24804096
Molecular FormulaC22H24FN5O6
Molecular Weight473.46 g/mol
Exact Mass473.17
IUPAC Nametert-butyl 2-amino-5-[[(2S,3S)-4-(4-fluoroanilino)-2,3-dihydroxy-4-oxobutanoyl]amino]benzimidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(N)nc2cc(NC(=O)[C@@H](O)[C@H](O)C(=O)Nc3ccc(F)cc3)ccc21
InChIInChI=1S/C22H24FN5O6/c1-22(2,3)34-21(33)28-15-9-8-13(10-14(15)27-20(28)24)26-19(32)17(30)16(29)18(31)25-12-6-4-11(23)5-7-12/h4-10,16-17,29-30H,1-3H3,(H2,24,27)(H,25,31)(H,26,32)/t16-,17-/m0/s1
InChIKeySZGMPOLHVCTDGS-IRXDYDNUSA-N
XLogP1.84
TPSA168.80 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 51.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

(2S,3S)-N-(2-amino-3H-benzimidazol-5-yl)-N'-(4-fluorophenyl)-2,3-dihydroxybutanediamide;2,2,2-trifluoroacetic acid
CID 159792659
ditert-butyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-piperidin-1-ylbutanoyl]amino]benzimidazole-1,2-dicarboxylate
CID 162717162
methyl 2-amino-5-chlorobenzimidazole-1-carboxylate
CID 10353629
tert-butyl 2-bromo-5-chlorobenzimidazole-1-carboxylate
CID 155599148
tert-butyl 5-amino-2-(4-methoxyphenyl)benzimidazole-1-carboxylate
CID 139827234
tert-butyl 2-chloro-5-fluoroindole-1-carboxylate
CID 125116334
tert-butyl 2-chloro-5-methylbenzimidazole-1-carboxylate
CID 23441269
5-[[3-[3-[acetyl(methyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazole-2-carboxylic acid
CID 175206423
5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]amino]benzimidazole-1,2-dicarboxylic acid
CID 175206411
tert-butyl 4-[1-(4-fluorophenyl)-2-(4-methylanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 171716497
N-[2-amino-1-(2-hydroxy-2-methylpropyl)benzimidazol-5-yl]cyclopropanecarboxamide
CID 144530598
tert-butyl 4-[(4-fluorophenyl)carbamoylamino]oxypiperidine-1-carboxylate
CID 86652735

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-5-[[(2S,3S)-4-(4-fluoroanilino)-2,3-dihydroxy-4-oxobutanoyl]amino]benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-amino-5-[[(2S,3S)-4-(4-fluoroanilino)-2,3-dihydroxy-4-oxobutanoyl]amino]benzimidazole-1-carboxylate (CID 24804096) is tert-butyl 2-amino-5-[[(2S,3S)-4-(4-fluoroanilino)-2,3-dihydroxy-4-oxobutanoyl]amino]benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-5-[[(2S,3S)-4-(4-fluoroanilino)-2,3-dihydroxy-4-oxobutanoyl]amino]benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-amino-5-[[(2S,3S)-4-(4-fluoroanilino)-2,3-dihydroxy-4-oxobutanoyl]amino]benzimidazole-1-carboxylate is CC(C)(C)OC(=O)n1c(N)nc2cc(NC(=O)[C@@H](O)[C@H](O)C(=O)Nc3ccc(F)cc3)ccc21.
What is the InChIKey of tert-butyl 2-amino-5-[[(2S,3S)-4-(4-fluoroanilino)-2,3-dihydroxy-4-oxobutanoyl]amino]benzimidazole-1-carboxylate?
The InChIKey is SZGMPOLHVCTDGS-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H24FN5O6/c1-22(2,3)34-21(33)28-15-9-8-13(10-14(15)27-20(28)24)26-19(32)17(30)16(29)18(31)25-12-6-4-11(23)5-7-12/h4-10,16-17,29-30H,1-3H3,(H2,24,27)(H,25,31)(H,26,32)/t16-,17-/m0/s1.
What are the key properties of tert-butyl 2-amino-5-[[(2S,3S)-4-(4-fluoroanilino)-2,3-dihydroxy-4-oxobutanoyl]amino]benzimidazole-1-carboxylate?
tert-butyl 2-amino-5-[[(2S,3S)-4-(4-fluoroanilino)-2,3-dihydroxy-4-oxobutanoyl]amino]benzimidazole-1-carboxylate has a molecular weight of 473.46 g/mol, XLogP of 1.84, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-5-[[(2S,3S)-4-(4-fluoroanilino)-2,3-dihydroxy-4-oxobutanoyl]amino]benzimidazole-1-carboxylate is sourced from PubChem (CID 24804096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).