tert-butyl N-[(2R)-4-methylsulfanyl-1-oxo-1-(3-thiophen-2-ylpropylamino)butan-2-yl]carbamate

C17H28N2O3S2 — CID 14208598

IUPACtert-butyl N-[(2R)-4-methylsulfanyl-1-oxo-1-(3-thiophen-2-ylpropylamino)butan-2-yl]carbamate
SMILESCSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCCc1cccs1
InChIInChI=1S/C17H28N2O3S2/c1-17(2,3)22-16(21)19-14(9-12-23-4)15(20)18-10-5-7-13-8-6-11-24-13/h6,8,11,14H,5,7,9-10,12H2,1-4H3,(H,18,20)(H,19,21)/t14-/m1/s1
InChIKeyABQUWTPHGQWYJD-CQSZACIVSA-N
MW372.56 g/mol
LogP3.44
Rot. Bonds9

About tert-butyl N-[(2R)-4-methylsulfanyl-1-oxo-1-(3-thiophen-2-ylpropylamino)butan-2-yl]carbamate

tert-butyl N-[(2R)-4-methylsulfanyl-1-oxo-1-(3-thiophen-2-ylpropylamino)butan-2-yl]carbamate (PubChem CID 14208598) has the molecular formula C17H28N2O3S2 and a molecular weight of 372.56 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-methylsulfanyl-1-oxo-1-(3-thiophen-2-ylpropylamino)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-methylsulfanyl-1-oxo-1-(3-thiophen-2-ylpropylamino)butan-2-yl]carbamate
PubChem CID14208598
Molecular FormulaC17H28N2O3S2
Molecular Weight372.56 g/mol
Exact Mass372.15
IUPAC Nametert-butyl N-[(2R)-4-methylsulfanyl-1-oxo-1-(3-thiophen-2-ylpropylamino)butan-2-yl]carbamate
SMILESCSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCCc1cccs1
InChIInChI=1S/C17H28N2O3S2/c1-17(2,3)22-16(21)19-14(9-12-23-4)15(20)18-10-5-7-13-8-6-11-24-13/h6,8,11,14H,5,7,9-10,12H2,1-4H3,(H,18,20)(H,19,21)/t14-/m1/s1
InChIKeyABQUWTPHGQWYJD-CQSZACIVSA-N
XLogP3.44
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.56
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2R)-4-methylsulfanyl-1-oxo-1-(3-thiophen-2-ylpropylamino)butan-2-yl]carbamate with MolForge

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Related Compounds

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(S)-tert-butyl 1,2-dioxo-1-(thiophen-2-ylmethylamino)heptan-3-ylcarbamate
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CID 27119714
ethyl N-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]carbamate
CID 47030891
N-propyl-2-(2-thiophen-2-ylethylcarbamoylamino)propanamide
CID 47220825
methyl N-methyl-N-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-methylsulfanyl-1-oxo-1-(3-thiophen-2-ylpropylamino)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-methylsulfanyl-1-oxo-1-(3-thiophen-2-ylpropylamino)butan-2-yl]carbamate (CID 14208598) is tert-butyl N-[(2R)-4-methylsulfanyl-1-oxo-1-(3-thiophen-2-ylpropylamino)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-methylsulfanyl-1-oxo-1-(3-thiophen-2-ylpropylamino)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-methylsulfanyl-1-oxo-1-(3-thiophen-2-ylpropylamino)butan-2-yl]carbamate is CSCC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCCc1cccs1.
What is the InChIKey of tert-butyl N-[(2R)-4-methylsulfanyl-1-oxo-1-(3-thiophen-2-ylpropylamino)butan-2-yl]carbamate?
The InChIKey is ABQUWTPHGQWYJD-CQSZACIVSA-N. The full InChI is InChI=1S/C17H28N2O3S2/c1-17(2,3)22-16(21)19-14(9-12-23-4)15(20)18-10-5-7-13-8-6-11-24-13/h6,8,11,14H,5,7,9-10,12H2,1-4H3,(H,18,20)(H,19,21)/t14-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-4-methylsulfanyl-1-oxo-1-(3-thiophen-2-ylpropylamino)butan-2-yl]carbamate?
tert-butyl N-[(2R)-4-methylsulfanyl-1-oxo-1-(3-thiophen-2-ylpropylamino)butan-2-yl]carbamate has a molecular weight of 372.56 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-methylsulfanyl-1-oxo-1-(3-thiophen-2-ylpropylamino)butan-2-yl]carbamate is sourced from PubChem (CID 14208598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).