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

C15H24N2O3S — CID 14599693

IUPACtert-butyl N-[(2R)-1-oxo-1-(3-thiophen-2-ylpropylamino)propan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCCc1cccs1
InChIInChI=1S/C15H24N2O3S/c1-11(17-14(19)20-15(2,3)4)13(18)16-9-5-7-12-8-6-10-21-12/h6,8,10-11H,5,7,9H2,1-4H3,(H,16,18)(H,17,19)/t11-/m1/s1
InChIKeyVGKPFFTXBQALDB-LLVKDONJSA-N
MW312.44 g/mol
LogP2.71
Rot. Bonds6

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

tert-butyl N-[(2R)-1-oxo-1-(3-thiophen-2-ylpropylamino)propan-2-yl]carbamate (PubChem CID 14599693) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-oxo-1-(3-thiophen-2-ylpropylamino)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-oxo-1-(3-thiophen-2-ylpropylamino)propan-2-yl]carbamate
PubChem CID14599693
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Nametert-butyl N-[(2R)-1-oxo-1-(3-thiophen-2-ylpropylamino)propan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCCc1cccs1
InChIInChI=1S/C15H24N2O3S/c1-11(17-14(19)20-15(2,3)4)13(18)16-9-5-7-12-8-6-10-21-12/h6,8,10-11H,5,7,9H2,1-4H3,(H,16,18)(H,17,19)/t11-/m1/s1
InChIKeyVGKPFFTXBQALDB-LLVKDONJSA-N
XLogP2.71
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2-(2,5-dioxopyrrolidin-1-yl)-N-[1-(thiophen-2-yl)propan-2-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-oxo-1-(3-thiophen-2-ylpropylamino)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-oxo-1-(3-thiophen-2-ylpropylamino)propan-2-yl]carbamate (CID 14599693) is tert-butyl N-[(2R)-1-oxo-1-(3-thiophen-2-ylpropylamino)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-oxo-1-(3-thiophen-2-ylpropylamino)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-oxo-1-(3-thiophen-2-ylpropylamino)propan-2-yl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCCCc1cccs1.
What is the InChIKey of tert-butyl N-[(2R)-1-oxo-1-(3-thiophen-2-ylpropylamino)propan-2-yl]carbamate?
The InChIKey is VGKPFFTXBQALDB-LLVKDONJSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-11(17-14(19)20-15(2,3)4)13(18)16-9-5-7-12-8-6-10-21-12/h6,8,10-11H,5,7,9H2,1-4H3,(H,16,18)(H,17,19)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-oxo-1-(3-thiophen-2-ylpropylamino)propan-2-yl]carbamate?
tert-butyl N-[(2R)-1-oxo-1-(3-thiophen-2-ylpropylamino)propan-2-yl]carbamate has a molecular weight of 312.44 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-oxo-1-(3-thiophen-2-ylpropylamino)propan-2-yl]carbamate is sourced from PubChem (CID 14599693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).