tert-butyl N-(1-amino-3-benzylsulfanyl-1-oxopropan-2-yl)carbamate

C15H22N2O3S — CID 2729831

IUPACtert-butyl N-(1-amino-3-benzylsulfanyl-1-oxopropan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(CSCc1ccccc1)C(N)=O
InChIInChI=1S/C15H22N2O3S/c1-15(2,3)20-14(19)17-12(13(16)18)10-21-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H2,16,18)(H,17,19)
InChIKeyWEWYMQAVUSASQT-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.30
Rot. Bonds6

About tert-butyl N-(1-amino-3-benzylsulfanyl-1-oxopropan-2-yl)carbamate

tert-butyl N-(1-amino-3-benzylsulfanyl-1-oxopropan-2-yl)carbamate (PubChem CID 2729831) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is tert-butyl N-(1-amino-3-benzylsulfanyl-1-oxopropan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-amino-3-benzylsulfanyl-1-oxopropan-2-yl)carbamate
PubChem CID2729831
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Nametert-butyl N-(1-amino-3-benzylsulfanyl-1-oxopropan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(CSCc1ccccc1)C(N)=O
InChIInChI=1S/C15H22N2O3S/c1-15(2,3)20-14(19)17-12(13(16)18)10-21-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H2,16,18)(H,17,19)
InChIKeyWEWYMQAVUSASQT-UHFFFAOYSA-N
XLogP2.30
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-amino-3-benzylsulfanyl-1-oxopropan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1-amino-3-benzylsulfanyl-1-oxopropan-2-yl)carbamate (CID 2729831) is tert-butyl N-(1-amino-3-benzylsulfanyl-1-oxopropan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-amino-3-benzylsulfanyl-1-oxopropan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-amino-3-benzylsulfanyl-1-oxopropan-2-yl)carbamate is CC(C)(C)OC(=O)NC(CSCc1ccccc1)C(N)=O.
What is the InChIKey of tert-butyl N-(1-amino-3-benzylsulfanyl-1-oxopropan-2-yl)carbamate?
The InChIKey is WEWYMQAVUSASQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-15(2,3)20-14(19)17-12(13(16)18)10-21-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H2,16,18)(H,17,19).
What are the key properties of tert-butyl N-(1-amino-3-benzylsulfanyl-1-oxopropan-2-yl)carbamate?
tert-butyl N-(1-amino-3-benzylsulfanyl-1-oxopropan-2-yl)carbamate has a molecular weight of 310.42 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-amino-3-benzylsulfanyl-1-oxopropan-2-yl)carbamate is sourced from PubChem (CID 2729831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).