tert-butyl (2S)-2-(thian-4-ylamino)propanoate

C12H23NO2S — CID 103904043

IUPACtert-butyl (2S)-2-(thian-4-ylamino)propanoate
SMILESC[C@H](NC1CCSCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO2S/c1-9(11(14)15-12(2,3)4)13-10-5-7-16-8-6-10/h9-10,13H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyGFBAXHRXRCYSGP-VIFPVBQESA-N
MW245.39 g/mol
LogP2.20
Rot. Bonds3

About tert-butyl (2S)-2-(thian-4-ylamino)propanoate

tert-butyl (2S)-2-(thian-4-ylamino)propanoate (PubChem CID 103904043) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is tert-butyl (2S)-2-(thian-4-ylamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(thian-4-ylamino)propanoate
PubChem CID103904043
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Nametert-butyl (2S)-2-(thian-4-ylamino)propanoate
SMILESC[C@H](NC1CCSCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO2S/c1-9(11(14)15-12(2,3)4)13-10-5-7-16-8-6-10/h9-10,13H,5-8H2,1-4H3/t9-/m0/s1
InChIKeyGFBAXHRXRCYSGP-VIFPVBQESA-N
XLogP2.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-(cyclobutylamino)propanoate
CID 57051933
tert-butyl 2-(cyclobutylamino)propanoate
CID 66339057
tert-butyl (2R)-2-[(3-methylcyclopentyl)amino]propanoate
CID 103903777
tert-butyl 2-[(3-methylsulfanylcyclopentyl)amino]propanoate
CID 103711215
tert-butyl 2-(3-tricyclo[3.2.1.02,4]octanylamino)propanoate
CID 114095991
tert-butyl (2R)-2-(cyclobutylcarbamoylamino)propanoate
CID 104892208
tert-butyl (2R)-2-(2-cyclopropylpropanoylamino)propanoate
CID 81004307
tert-butyl N-[(3S)-thiolan-3-yl]carbamate
CID 15148694
tert-butyl thiane-4-carboxylate
CID 118666343
tert-butyl (3S)-3-(thian-4-ylamino)pyrrolidine-1-carboxylate
CID 86609366
tert-butyl 3-[(1-methoxy-1-oxopropan-2-yl)amino]pyrrolidine-1-carboxylate
CID 79040519
methyl (2S)-2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]amino]propanoate
CID 80560632

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(thian-4-ylamino)propanoate?
The IUPAC name of tert-butyl (2S)-2-(thian-4-ylamino)propanoate (CID 103904043) is tert-butyl (2S)-2-(thian-4-ylamino)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-(thian-4-ylamino)propanoate?
The canonical SMILES for tert-butyl (2S)-2-(thian-4-ylamino)propanoate is C[C@H](NC1CCSCC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(thian-4-ylamino)propanoate?
The InChIKey is GFBAXHRXRCYSGP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H23NO2S/c1-9(11(14)15-12(2,3)4)13-10-5-7-16-8-6-10/h9-10,13H,5-8H2,1-4H3/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(thian-4-ylamino)propanoate?
tert-butyl (2S)-2-(thian-4-ylamino)propanoate has a molecular weight of 245.39 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(thian-4-ylamino)propanoate is sourced from PubChem (CID 103904043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).