tert-butyl N-methyl-N-[(2S)-1-oxo-3-phenyl-1-(2-propylsulfanylethylamino)propan-2-yl]carbamate

C20H32N2O3S — CID 54376676

IUPACtert-butyl N-methyl-N-[(2S)-1-oxo-3-phenyl-1-(2-propylsulfanylethylamino)propan-2-yl]carbamate
SMILESCCCSCCNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H32N2O3S/c1-6-13-26-14-12-21-18(23)17(15-16-10-8-7-9-11-16)22(5)19(24)25-20(2,3)4/h7-11,17H,6,12-15H2,1-5H3,(H,21,23)/t17-/m0/s1
InChIKeyUWZPVTZGAKFXSZ-KRWDZBQOSA-N
MW380.55 g/mol
LogP3.72
Rot. Bonds9

About tert-butyl N-methyl-N-[(2S)-1-oxo-3-phenyl-1-(2-propylsulfanylethylamino)propan-2-yl]carbamate

tert-butyl N-methyl-N-[(2S)-1-oxo-3-phenyl-1-(2-propylsulfanylethylamino)propan-2-yl]carbamate (PubChem CID 54376676) has the molecular formula C20H32N2O3S and a molecular weight of 380.55 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[(2S)-1-oxo-3-phenyl-1-(2-propylsulfanylethylamino)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[(2S)-1-oxo-3-phenyl-1-(2-propylsulfanylethylamino)propan-2-yl]carbamate
PubChem CID54376676
Molecular FormulaC20H32N2O3S
Molecular Weight380.55 g/mol
Exact Mass380.21
IUPAC Nametert-butyl N-methyl-N-[(2S)-1-oxo-3-phenyl-1-(2-propylsulfanylethylamino)propan-2-yl]carbamate
SMILESCCCSCCNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H32N2O3S/c1-6-13-26-14-12-21-18(23)17(15-16-10-8-7-9-11-16)22(5)19(24)25-20(2,3)4/h7-11,17H,6,12-15H2,1-5H3,(H,21,23)/t17-/m0/s1
InChIKeyUWZPVTZGAKFXSZ-KRWDZBQOSA-N
XLogP3.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.55
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10494880
tert-butyl N-[(2R)-1-hydrazinyl-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 54358970
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 7015126
tert-butyl N-[1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10598474
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[2-(phenylmethoxyamino)ethyl]phenyl]propanoic acid
CID 138741230
tert-butyl N-methyl-N-[2-oxo-1-phenyl-2-(2-propan-2-ylsulfanylethylamino)ethyl]carbamate
CID 156878102
(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7010683
3-(4-tert-butylphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 137360249
(2R)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 7010681
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 7010603
3-(4-iodophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 22327028
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-sulfanylphenyl)propanoic acid
CID 71243392

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[(2S)-1-oxo-3-phenyl-1-(2-propylsulfanylethylamino)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[(2S)-1-oxo-3-phenyl-1-(2-propylsulfanylethylamino)propan-2-yl]carbamate (CID 54376676) is tert-butyl N-methyl-N-[(2S)-1-oxo-3-phenyl-1-(2-propylsulfanylethylamino)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[(2S)-1-oxo-3-phenyl-1-(2-propylsulfanylethylamino)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[(2S)-1-oxo-3-phenyl-1-(2-propylsulfanylethylamino)propan-2-yl]carbamate is CCCSCCNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[(2S)-1-oxo-3-phenyl-1-(2-propylsulfanylethylamino)propan-2-yl]carbamate?
The InChIKey is UWZPVTZGAKFXSZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H32N2O3S/c1-6-13-26-14-12-21-18(23)17(15-16-10-8-7-9-11-16)22(5)19(24)25-20(2,3)4/h7-11,17H,6,12-15H2,1-5H3,(H,21,23)/t17-/m0/s1.
What are the key properties of tert-butyl N-methyl-N-[(2S)-1-oxo-3-phenyl-1-(2-propylsulfanylethylamino)propan-2-yl]carbamate?
tert-butyl N-methyl-N-[(2S)-1-oxo-3-phenyl-1-(2-propylsulfanylethylamino)propan-2-yl]carbamate has a molecular weight of 380.55 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[(2S)-1-oxo-3-phenyl-1-(2-propylsulfanylethylamino)propan-2-yl]carbamate is sourced from PubChem (CID 54376676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).