S-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propan-2-yl] ethanethioate

C12H22N2O4S — CID 21268892

IUPACS-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propan-2-yl] ethanethioate
SMILESCC(=O)SC(C)CNC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O4S/c1-8(19-9(2)15)6-13-10(16)7-14-11(17)18-12(3,4)5/h8H,6-7H2,1-5H3,(H,13,16)(H,14,17)
InChIKeyCKLGKJDXQLAKFA-UHFFFAOYSA-N
MW290.38 g/mol
LogP1.30
Rot. Bonds5

About S-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propan-2-yl] ethanethioate

S-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propan-2-yl] ethanethioate (PubChem CID 21268892) has the molecular formula C12H22N2O4S and a molecular weight of 290.38 g/mol. Its IUPAC name is S-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propan-2-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propan-2-yl] ethanethioate
PubChem CID21268892
Molecular FormulaC12H22N2O4S
Molecular Weight290.38 g/mol
Exact Mass290.13
IUPAC NameS-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propan-2-yl] ethanethioate
SMILESCC(=O)SC(C)CNC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O4S/c1-8(19-9(2)15)6-13-10(16)7-14-11(17)18-12(3,4)5/h8H,6-7H2,1-5H3,(H,13,16)(H,14,17)
InChIKeyCKLGKJDXQLAKFA-UHFFFAOYSA-N
XLogP1.30
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(methylaminomethylamino)-2-oxoethyl]carbamate
CID 134487192
tert-butyl N-[2-[[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 126589495
tert-butyl N-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]carbamate
CID 134417923
tert-butyl N-[2-(but-3-ynylamino)-2-oxoethyl]carbamate
CID 56765722
(2S)-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]propanoic acid
CID 71361691
tert-butyl N-[2-(2,2-dihydroxypropylamino)-2-oxoethyl]carbamate
CID 167104195
tert-butyl N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]carbamate
CID 14236095
tert-butyl N-[3-[[(2R)-2-hydroxypropyl]amino]-3-oxopropyl]carbamate
CID 139351800
tert-butyl N-[2-(2-methylsulfonylethylamino)-2-oxoethyl]carbamate
CID 47451849
tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoate
CID 137320750
tert-butyl N-[4-methyl-3,3-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentyl]carbamate
CID 155196466
tert-butyl N-[2-(methylamino)-2-oxoethyl]carbamate;hydrochloride
CID 91827965

Frequently Asked Questions

What is the IUPAC name of S-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propan-2-yl] ethanethioate?
The IUPAC name of S-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propan-2-yl] ethanethioate (CID 21268892) is S-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propan-2-yl] ethanethioate.
What is the SMILES notation for S-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propan-2-yl] ethanethioate?
The canonical SMILES for S-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propan-2-yl] ethanethioate is CC(=O)SC(C)CNC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of S-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propan-2-yl] ethanethioate?
The InChIKey is CKLGKJDXQLAKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-8(19-9(2)15)6-13-10(16)7-14-11(17)18-12(3,4)5/h8H,6-7H2,1-5H3,(H,13,16)(H,14,17).
What are the key properties of S-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propan-2-yl] ethanethioate?
S-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propan-2-yl] ethanethioate has a molecular weight of 290.38 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propan-2-yl] ethanethioate is sourced from PubChem (CID 21268892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).