tert-butyl N-[(2S)-1-[[(2R)-1-amino-3-ethylsulfanyl-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C20H31N3O4S — CID 57102899

IUPACtert-butyl N-[(2S)-1-[[(2R)-1-amino-3-ethylsulfanyl-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCSC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H31N3O4S/c1-6-28-13-16(17(21)24)23(5)18(25)15(12-14-10-8-7-9-11-14)22-19(26)27-20(2,3)4/h7-11,15-16H,6,12-13H2,1-5H3,(H2,21,24)(H,22,26)/t15-,16-/m0/s1
InChIKeyIWUFQTWRTVDGQU-HOTGVXAUSA-N
MW409.55 g/mol
LogP2.19
Rot. Bonds9

About tert-butyl N-[(2S)-1-[[(2R)-1-amino-3-ethylsulfanyl-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2R)-1-amino-3-ethylsulfanyl-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 57102899) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2R)-1-amino-3-ethylsulfanyl-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2R)-1-amino-3-ethylsulfanyl-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID57102899
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC Nametert-butyl N-[(2S)-1-[[(2R)-1-amino-3-ethylsulfanyl-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCSC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H31N3O4S/c1-6-28-13-16(17(21)24)23(5)18(25)15(12-14-10-8-7-9-11-14)22-19(26)27-20(2,3)4/h7-11,15-16H,6,12-13H2,1-5H3,(H2,21,24)(H,22,26)/t15-,16-/m0/s1
InChIKeyIWUFQTWRTVDGQU-HOTGVXAUSA-N
XLogP2.19
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-1-[[(2R)-1-amino-3-ethylsulfanyl-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

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tert-butyl N-[(2S)-1-[2-methoxyethyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
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tert-butyl N-[(2R)-1-[methyl-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2R)-1-amino-3-ethylsulfanyl-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2R)-1-amino-3-ethylsulfanyl-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 57102899) is tert-butyl N-[(2S)-1-[[(2R)-1-amino-3-ethylsulfanyl-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2R)-1-amino-3-ethylsulfanyl-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2R)-1-amino-3-ethylsulfanyl-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCSC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2R)-1-amino-3-ethylsulfanyl-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is IWUFQTWRTVDGQU-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-6-28-13-16(17(21)24)23(5)18(25)15(12-14-10-8-7-9-11-14)22-19(26)27-20(2,3)4/h7-11,15-16H,6,12-13H2,1-5H3,(H2,21,24)(H,22,26)/t15-,16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2R)-1-amino-3-ethylsulfanyl-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2R)-1-amino-3-ethylsulfanyl-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 409.55 g/mol, XLogP of 2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2R)-1-amino-3-ethylsulfanyl-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 57102899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).