tert-butyl N-[(2S)-1-[[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C24H28N2O4S — CID 71854220

IUPACtert-butyl N-[(2S)-1-[[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(O)c1cc2ccccc2s1
InChIInChI=1S/C24H28N2O4S/c1-24(2,3)30-23(29)26-18(13-16-9-5-4-6-10-16)22(28)25-15-19(27)21-14-17-11-7-8-12-20(17)31-21/h4-12,14,18-19,27H,13,15H2,1-3H3,(H,25,28)(H,26,29)/t18-,19?/m0/s1
InChIKeyOZMHOBKRKOQRIF-OYKVQYDMSA-N
MW440.57 g/mol
LogP4.19
Rot. Bonds7

About tert-butyl N-[(2S)-1-[[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 71854220) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID71854220
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Nametert-butyl N-[(2S)-1-[[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(O)c1cc2ccccc2s1
InChIInChI=1S/C24H28N2O4S/c1-24(2,3)30-23(29)26-18(13-16-9-5-4-6-10-16)22(28)25-15-19(27)21-14-17-11-7-8-12-20(17)31-21/h4-12,14,18-19,27H,13,15H2,1-3H3,(H,25,28)(H,26,29)/t18-,19?/m0/s1
InChIKeyOZMHOBKRKOQRIF-OYKVQYDMSA-N
XLogP4.19
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
tert-butyl N-[1-(2,2-dimethoxyethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 86207838
2,3-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid
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tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hex-3-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102207573
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid
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tert-butyl N-[(2S)-1-(2,2-dimethylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
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tert-butyl N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
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tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 7014898
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate
CID 51108543
ethyl 4,4-dimethyl-3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]pentanoate
CID 546327
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 71854220) is tert-butyl N-[(2S)-1-[[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(O)c1cc2ccccc2s1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is OZMHOBKRKOQRIF-OYKVQYDMSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-24(2,3)30-23(29)26-18(13-16-9-5-4-6-10-16)22(28)25-15-19(27)21-14-17-11-7-8-12-20(17)31-21/h4-12,14,18-19,27H,13,15H2,1-3H3,(H,25,28)(H,26,29)/t18-,19?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 440.57 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[2-(1-benzothiophen-2-yl)-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 71854220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).