tert-butyl N-[(2R)-1-[(3,5-dimethylthian-4-yl)amino]-1-oxopropan-2-yl]carbamate

C15H28N2O3S — CID 14405818

IUPACtert-butyl N-[(2R)-1-[(3,5-dimethylthian-4-yl)amino]-1-oxopropan-2-yl]carbamate
SMILESCC1CSCC(C)C1NC(=O)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O3S/c1-9-7-21-8-10(2)12(9)17-13(18)11(3)16-14(19)20-15(4,5)6/h9-12H,7-8H2,1-6H3,(H,16,19)(H,17,18)/t9?,10?,11-,12?/m1/s1
InChIKeyBATIPNKQVMAMNS-QDLLBCNESA-N
MW316.47 g/mol
LogP2.40
Rot. Bonds3

About tert-butyl N-[(2R)-1-[(3,5-dimethylthian-4-yl)amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[(3,5-dimethylthian-4-yl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 14405818) has the molecular formula C15H28N2O3S and a molecular weight of 316.47 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(3,5-dimethylthian-4-yl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[(3,5-dimethylthian-4-yl)amino]-1-oxopropan-2-yl]carbamate
PubChem CID14405818
Molecular FormulaC15H28N2O3S
Molecular Weight316.47 g/mol
Exact Mass316.18
IUPAC Nametert-butyl N-[(2R)-1-[(3,5-dimethylthian-4-yl)amino]-1-oxopropan-2-yl]carbamate
SMILESCC1CSCC(C)C1NC(=O)[C@@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H28N2O3S/c1-9-7-21-8-10(2)12(9)17-13(18)11(3)16-14(19)20-15(4,5)6/h9-12H,7-8H2,1-6H3,(H,16,19)(H,17,18)/t9?,10?,11-,12?/m1/s1
InChIKeyBATIPNKQVMAMNS-QDLLBCNESA-N
XLogP2.40
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[(3,5-dimethylthian-4-yl)amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[(3,5-dimethylthian-4-yl)amino]-1-oxopropan-2-yl]carbamate (CID 14405818) is tert-butyl N-[(2R)-1-[(3,5-dimethylthian-4-yl)amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[(3,5-dimethylthian-4-yl)amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[(3,5-dimethylthian-4-yl)amino]-1-oxopropan-2-yl]carbamate is CC1CSCC(C)C1NC(=O)[C@@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-[(3,5-dimethylthian-4-yl)amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is BATIPNKQVMAMNS-QDLLBCNESA-N. The full InChI is InChI=1S/C15H28N2O3S/c1-9-7-21-8-10(2)12(9)17-13(18)11(3)16-14(19)20-15(4,5)6/h9-12H,7-8H2,1-6H3,(H,16,19)(H,17,18)/t9?,10?,11-,12?/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[(3,5-dimethylthian-4-yl)amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[(3,5-dimethylthian-4-yl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 316.47 g/mol, XLogP of 2.40, 3 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-[(3,5-dimethylthian-4-yl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 14405818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).