tert-butyl N-[1-[2-hydroxyethyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

C21H33N3O5S — CID 18056693

IUPACtert-butyl N-[1-[2-hydroxyethyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESCC(C)NC(=O)C(c1ccccc1)N(CCO)C(=O)C(CS)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H33N3O5S/c1-14(2)22-18(26)17(15-9-7-6-8-10-15)24(11-12-25)19(27)16(13-30)23-20(28)29-21(3,4)5/h6-10,14,16-17,25,30H,11-13H2,1-5H3,(H,22,26)(H,23,28)
InChIKeyRMOPUQJQAFKBTP-UHFFFAOYSA-N
MW439.58 g/mol
LogP1.90
Rot. Bonds9

About tert-butyl N-[1-[2-hydroxyethyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[2-hydroxyethyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 18056693) has the molecular formula C21H33N3O5S and a molecular weight of 439.58 g/mol. Its IUPAC name is tert-butyl N-[1-[2-hydroxyethyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-hydroxyethyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
PubChem CID18056693
Molecular FormulaC21H33N3O5S
Molecular Weight439.58 g/mol
Exact Mass439.21
IUPAC Nametert-butyl N-[1-[2-hydroxyethyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESCC(C)NC(=O)C(c1ccccc1)N(CCO)C(=O)C(CS)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H33N3O5S/c1-14(2)22-18(26)17(15-9-7-6-8-10-15)24(11-12-25)19(27)16(13-30)23-20(28)29-21(3,4)5/h6-10,14,16-17,25,30H,11-13H2,1-5H3,(H,22,26)(H,23,28)
InChIKeyRMOPUQJQAFKBTP-UHFFFAOYSA-N
XLogP1.90
TPSA107.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-oxo-1-[[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]-propylamino]-3-sulfanylpropan-2-yl]carbamate
CID 18056978
tert-butyl N-[3-hydroxy-1-[2-hydroxyethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18033983
tert-butyl N-[1-[[2-(2-chloro-6-methylanilino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056702
tert-butyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]-3-phenylpropanoate
CID 18056750
tert-butyl N-[1-[octyl-[2-oxo-2-(pentan-2-ylamino)-1-phenylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18060401
tert-butyl N-[1-[[2-(tert-butylamino)-2-oxo-1-phenylethyl]-(2-hydroxyethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18045294
tert-butyl N-[3-hydroxy-1-[2-hydroxyethyl-[1-(2-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 18033908
tert-butyl N-[1-[[1-(4-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-(2-hydroxyethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18214290
tert-butyl N-[1-[2-hydroxyethyl-[2-(2-methylanilino)-1-(3-methylphenyl)-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056745
methyl 2-[[2-[2-hydroxyethyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]-2-(3-methylphenyl)acetyl]amino]acetate
CID 18056752
tert-butyl N-[1-[[2-(butylamino)-2-oxo-1-phenylethyl]-propylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 18056980
tert-butyl N-[1-oxo-1-[[2-oxo-2-(pentylamino)-1-phenylethyl]-propylamino]-3-sulfanylpropan-2-yl]carbamate
CID 18056982

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-hydroxyethyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-hydroxyethyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 18056693) is tert-butyl N-[1-[2-hydroxyethyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-hydroxyethyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-hydroxyethyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is CC(C)NC(=O)C(c1ccccc1)N(CCO)C(=O)C(CS)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[2-hydroxyethyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The InChIKey is RMOPUQJQAFKBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O5S/c1-14(2)22-18(26)17(15-9-7-6-8-10-15)24(11-12-25)19(27)16(13-30)23-20(28)29-21(3,4)5/h6-10,14,16-17,25,30H,11-13H2,1-5H3,(H,22,26)(H,23,28).
What are the key properties of tert-butyl N-[1-[2-hydroxyethyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate?
tert-butyl N-[1-[2-hydroxyethyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 439.58 g/mol, XLogP of 1.90, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-hydroxyethyl-[2-oxo-1-phenyl-2-(propan-2-ylamino)ethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 18056693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).