tert-butyl N-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propyl]carbamate

C16H22N2O2S — CID 71001578

IUPACtert-butyl N-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](N)Cc1csc2ccccc12
InChIInChI=1S/C16H22N2O2S/c1-16(2,3)20-15(19)18-9-12(17)8-11-10-21-14-7-5-4-6-13(11)14/h4-7,10,12H,8-9,17H2,1-3H3,(H,18,19)/t12-/m0/s1
InChIKeyNVLCXFWOJSXNNZ-LBPRGKRZSA-N
MW306.43 g/mol
LogP3.30
Rot. Bonds4

About tert-butyl N-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propyl]carbamate

tert-butyl N-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propyl]carbamate (PubChem CID 71001578) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propyl]carbamate
PubChem CID71001578
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Nametert-butyl N-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](N)Cc1csc2ccccc12
InChIInChI=1S/C16H22N2O2S/c1-16(2,3)20-15(19)18-9-12(17)8-11-10-21-14-7-5-4-6-13(11)14/h4-7,10,12H,8-9,17H2,1-3H3,(H,18,19)/t12-/m0/s1
InChIKeyNVLCXFWOJSXNNZ-LBPRGKRZSA-N
XLogP3.30
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propyl]carbamate (CID 71001578) is tert-butyl N-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propyl]carbamate is CC(C)(C)OC(=O)NC[C@@H](N)Cc1csc2ccccc12.
What is the InChIKey of tert-butyl N-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propyl]carbamate?
The InChIKey is NVLCXFWOJSXNNZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-16(2,3)20-15(19)18-9-12(17)8-11-10-21-14-7-5-4-6-13(11)14/h4-7,10,12H,8-9,17H2,1-3H3,(H,18,19)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propyl]carbamate?
tert-butyl N-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propyl]carbamate has a molecular weight of 306.43 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propyl]carbamate is sourced from PubChem (CID 71001578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).