tert-butyl (3S)-4-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C23H31FN2O6 — CID 167514603

IUPACtert-butyl (3S)-4-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cc(F)c2c(c1)CC(C=O)C2
InChIInChI=1S/C23H31FN2O6/c1-22(2,3)31-19(28)11-18(26-21(30)32-23(4,5)6)20(29)25-15-9-14-7-13(12-27)8-16(14)17(24)10-15/h9-10,12-13,18H,7-8,11H2,1-6H3,(H,25,29)(H,26,30)/t13?,18-/m0/s1
InChIKeyXNHHXJJHLXCXSI-UWBLVGDVSA-N
MW450.51 g/mol
LogP3.30
Rot. Bonds6

About tert-butyl (3S)-4-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

tert-butyl (3S)-4-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 167514603) has the molecular formula C23H31FN2O6 and a molecular weight of 450.51 g/mol. Its IUPAC name is tert-butyl (3S)-4-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID167514603
Molecular FormulaC23H31FN2O6
Molecular Weight450.51 g/mol
Exact Mass450.22
IUPAC Nametert-butyl (3S)-4-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cc(F)c2c(c1)CC(C=O)C2
InChIInChI=1S/C23H31FN2O6/c1-22(2,3)31-19(28)11-18(26-21(30)32-23(4,5)6)20(29)25-15-9-14-7-13(12-27)8-16(14)17(24)10-15/h9-10,12-13,18H,7-8,11H2,1-6H3,(H,25,29)(H,26,30)/t13?,18-/m0/s1
InChIKeyXNHHXJJHLXCXSI-UWBLVGDVSA-N
XLogP3.30
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-4-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 175552430
tert-butyl N-[1-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
CID 175552439
methyl 3-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156861926
N-(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)-2-hydroxy-2-methylpropanamide
CID 167514497
1-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)oxy]propan-2-ylcarbamic acid
CID 166759574
tert-butyl (3S)-4-(but-3-enylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 140727811
tert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate
CID 43184932
tert-butyl N-[2-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f]benzotriazol-1-yl)ethyl]carbamate
CID 167514907
tert-butyl N-[(1S)-4-amino-1-(4,8-difluoro-6-formyl-3,5,6,7-tetrahydrocyclopenta[f]benzimidazol-2-yl)-4-oxobutyl]carbamate
CID 167514728
tert-butyl N-[2-[tert-butyl(diphenyl)silyl]oxy-1-(8-fluoro-6-formyl-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-2-yl)ethyl]carbamate
CID 175571992
tert-butyl N-[(2S)-1-(3,5-dichloro-4-hydroxyanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 70444747
methyl 3-[[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-fluoro-2,3-dihydro-1H-inden-5-yl]oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156861691

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-4-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 167514603) is tert-butyl (3S)-4-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-4-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-4-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is CC(C)(C)OC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cc(F)c2c(c1)CC(C=O)C2.
What is the InChIKey of tert-butyl (3S)-4-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is XNHHXJJHLXCXSI-UWBLVGDVSA-N. The full InChI is InChI=1S/C23H31FN2O6/c1-22(2,3)31-19(28)11-18(26-21(30)32-23(4,5)6)20(29)25-15-9-14-7-13(12-27)8-16(14)17(24)10-15/h9-10,12-13,18H,7-8,11H2,1-6H3,(H,25,29)(H,26,30)/t13?,18-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
tert-butyl (3S)-4-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 450.51 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[(7-fluoro-2-formyl-2,3-dihydro-1H-inden-5-yl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 167514603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).