tert-butyl 3-amino-4-[1-benzothiophen-3-ylmethyl-[(2R)-1,1-diethoxypropan-2-yl]amino]-4-oxobutanoate

C24H36N2O5S — CID 138469491

IUPACtert-butyl 3-amino-4-[1-benzothiophen-3-ylmethyl-[(2R)-1,1-diethoxypropan-2-yl]amino]-4-oxobutanoate
SMILESCCOC(OCC)[C@@H](C)N(Cc1csc2ccccc12)C(=O)C(N)CC(=O)OC(C)(C)C
InChIInChI=1S/C24H36N2O5S/c1-7-29-23(30-8-2)16(3)26(14-17-15-32-20-12-10-9-11-18(17)20)22(28)19(25)13-21(27)31-24(4,5)6/h9-12,15-16,19,23H,7-8,13-14,25H2,1-6H3/t16-,19?/m1/s1
InChIKeyXUDIZRROXAXTTK-VTBWFHPJSA-N
MW464.63 g/mol
LogP4.08
Rot. Bonds11

About tert-butyl 3-amino-4-[1-benzothiophen-3-ylmethyl-[(2R)-1,1-diethoxypropan-2-yl]amino]-4-oxobutanoate

tert-butyl 3-amino-4-[1-benzothiophen-3-ylmethyl-[(2R)-1,1-diethoxypropan-2-yl]amino]-4-oxobutanoate (PubChem CID 138469491) has the molecular formula C24H36N2O5S and a molecular weight of 464.63 g/mol. Its IUPAC name is tert-butyl 3-amino-4-[1-benzothiophen-3-ylmethyl-[(2R)-1,1-diethoxypropan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 3-amino-4-[1-benzothiophen-3-ylmethyl-[(2R)-1,1-diethoxypropan-2-yl]amino]-4-oxobutanoate
PubChem CID138469491
Molecular FormulaC24H36N2O5S
Molecular Weight464.63 g/mol
Exact Mass464.23
IUPAC Nametert-butyl 3-amino-4-[1-benzothiophen-3-ylmethyl-[(2R)-1,1-diethoxypropan-2-yl]amino]-4-oxobutanoate
SMILESCCOC(OCC)[C@@H](C)N(Cc1csc2ccccc12)C(=O)C(N)CC(=O)OC(C)(C)C
InChIInChI=1S/C24H36N2O5S/c1-7-29-23(30-8-2)16(3)26(14-17-15-32-20-12-10-9-11-18(17)20)22(28)19(25)13-21(27)31-24(4,5)6/h9-12,15-16,19,23H,7-8,13-14,25H2,1-6H3/t16-,19?/m1/s1
InChIKeyXUDIZRROXAXTTK-VTBWFHPJSA-N
XLogP4.08
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-4-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[[2-[methyl-[[methyl(naphthalen-1-yl)carbamoyl]amino]amino]acetyl]amino]-4-oxobutanoate
CID 67088336
tert-butyl N-[(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-5-(9H-fluoren-9-ylmethylamino)-6-oxohexyl]carbamate
CID 67088457
4-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-3-[[2-(ethylcarbamoylamino)oxyacetyl]amino]-4-oxobutanoic acid
CID 87687294
N-(1-benzothiophen-3-ylmethyl)-N-(1,1-diethoxypropan-2-yl)-2-[[2-(ethylcarbamoylamino)oxyacetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
CID 87259615
9H-fluoren-9-ylmethyl N-[(2S)-1-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
CID 131730614
N-(1-benzothiophen-3-ylmethyl)-N-(1,1-diethoxypropan-2-yl)-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]propanamide
CID 67088465
[(5S)-6-[1-benzothiophen-3-ylmethyl-[(2S)-1,1-diethoxypropan-2-yl]amino]-5-[[2-(benzylcarbamoylamino)oxyacetyl]amino]-6-oxohexyl]-tert-butylcarbamic acid
CID 87263410
[6-[1-benzothiophen-3-ylmethyl(1,1-diethoxypropan-2-yl)amino]-5-[[2-[(ethylcarbamoylamino)-methylamino]acetyl]amino]-6-oxohexyl]-tert-butylcarbamic acid
CID 67088542
(2S)-N-(1-benzothiophen-3-ylmethyl)-N-[(2S)-1,1-diethoxypropan-2-yl]-2-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
CID 67075548
tert-butyl N-(1-benzothiophen-3-ylmethyl)-N-sulfamoylcarbamate
CID 68983618
tert-butyl (3S)-4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-3-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-4-oxobutanoate
CID 67088249
tert-butyl 4-[[(2S)-1,1-diethoxypropan-2-yl]-(naphthalen-1-ylmethyl)amino]-3-[[2-[methyl-(naphthalen-1-ylmethylcarbamoylamino)amino]acetyl]amino]-4-oxobutanoate
CID 67088247

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-4-[1-benzothiophen-3-ylmethyl-[(2R)-1,1-diethoxypropan-2-yl]amino]-4-oxobutanoate?
The IUPAC name of tert-butyl 3-amino-4-[1-benzothiophen-3-ylmethyl-[(2R)-1,1-diethoxypropan-2-yl]amino]-4-oxobutanoate (CID 138469491) is tert-butyl 3-amino-4-[1-benzothiophen-3-ylmethyl-[(2R)-1,1-diethoxypropan-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 3-amino-4-[1-benzothiophen-3-ylmethyl-[(2R)-1,1-diethoxypropan-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl 3-amino-4-[1-benzothiophen-3-ylmethyl-[(2R)-1,1-diethoxypropan-2-yl]amino]-4-oxobutanoate is CCOC(OCC)[C@@H](C)N(Cc1csc2ccccc12)C(=O)C(N)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-amino-4-[1-benzothiophen-3-ylmethyl-[(2R)-1,1-diethoxypropan-2-yl]amino]-4-oxobutanoate?
The InChIKey is XUDIZRROXAXTTK-VTBWFHPJSA-N. The full InChI is InChI=1S/C24H36N2O5S/c1-7-29-23(30-8-2)16(3)26(14-17-15-32-20-12-10-9-11-18(17)20)22(28)19(25)13-21(27)31-24(4,5)6/h9-12,15-16,19,23H,7-8,13-14,25H2,1-6H3/t16-,19?/m1/s1.
What are the key properties of tert-butyl 3-amino-4-[1-benzothiophen-3-ylmethyl-[(2R)-1,1-diethoxypropan-2-yl]amino]-4-oxobutanoate?
tert-butyl 3-amino-4-[1-benzothiophen-3-ylmethyl-[(2R)-1,1-diethoxypropan-2-yl]amino]-4-oxobutanoate has a molecular weight of 464.63 g/mol, XLogP of 4.08, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-4-[1-benzothiophen-3-ylmethyl-[(2R)-1,1-diethoxypropan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 138469491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).