tert-butyl 2-[[(2S,3S)-2-acetylsulfanyl-3-methylpentanoyl]amino]acetate

C14H25NO4S — CID 10804409

IUPACtert-butyl 2-[[(2S,3S)-2-acetylsulfanyl-3-methylpentanoyl]amino]acetate
SMILESCC[C@H](C)[C@H](SC(C)=O)C(=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4S/c1-7-9(2)12(20-10(3)16)13(18)15-8-11(17)19-14(4,5)6/h9,12H,7-8H2,1-6H3,(H,15,18)/t9-,12-/m0/s1
InChIKeyRWXJYOHOLVELDB-CABZTGNLSA-N
MW303.42 g/mol
LogP2.14
Rot. Bonds6

About tert-butyl 2-[[(2S,3S)-2-acetylsulfanyl-3-methylpentanoyl]amino]acetate

tert-butyl 2-[[(2S,3S)-2-acetylsulfanyl-3-methylpentanoyl]amino]acetate (PubChem CID 10804409) has the molecular formula C14H25NO4S and a molecular weight of 303.42 g/mol. Its IUPAC name is tert-butyl 2-[[(2S,3S)-2-acetylsulfanyl-3-methylpentanoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S,3S)-2-acetylsulfanyl-3-methylpentanoyl]amino]acetate
PubChem CID10804409
Molecular FormulaC14H25NO4S
Molecular Weight303.42 g/mol
Exact Mass303.15
IUPAC Nametert-butyl 2-[[(2S,3S)-2-acetylsulfanyl-3-methylpentanoyl]amino]acetate
SMILESCC[C@H](C)[C@H](SC(C)=O)C(=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO4S/c1-7-9(2)12(20-10(3)16)13(18)15-8-11(17)19-14(4,5)6/h9,12H,7-8H2,1-6H3,(H,15,18)/t9-,12-/m0/s1
InChIKeyRWXJYOHOLVELDB-CABZTGNLSA-N
XLogP2.14
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(2-hydroxypropanoylamino)acetate
CID 169085959
tert-butyl 2-[(2-hydroxy-3-methylhexanoyl)amino]acetate
CID 20810601
tert-butyl 2-[(2-acetamido-3-methylbutanoyl)amino]acetate
CID 142198552
ethyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate
CID 12807306
tert-butyl 2-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-methylpentanoyl]amino]acetate
CID 165166781
tert-butyl 2-[2-(ethylamino)-3-methylpentyl]sulfanylacetate
CID 116688074
S-[1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propan-2-yl] ethanethioate
CID 21268892
tert-butyl (3S)-4-hydroxy-3-methylhexanoate
CID 59153209
tert-butyl 2-(heptan-2-ylamino)acetate
CID 60680829
methyl (3R)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 54023912
tert-butyl (3R)-3-methylpentanoate
CID 158245009
ethyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 14236082

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S,3S)-2-acetylsulfanyl-3-methylpentanoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[(2S,3S)-2-acetylsulfanyl-3-methylpentanoyl]amino]acetate (CID 10804409) is tert-butyl 2-[[(2S,3S)-2-acetylsulfanyl-3-methylpentanoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(2S,3S)-2-acetylsulfanyl-3-methylpentanoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(2S,3S)-2-acetylsulfanyl-3-methylpentanoyl]amino]acetate is CC[C@H](C)[C@H](SC(C)=O)C(=O)NCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(2S,3S)-2-acetylsulfanyl-3-methylpentanoyl]amino]acetate?
The InChIKey is RWXJYOHOLVELDB-CABZTGNLSA-N. The full InChI is InChI=1S/C14H25NO4S/c1-7-9(2)12(20-10(3)16)13(18)15-8-11(17)19-14(4,5)6/h9,12H,7-8H2,1-6H3,(H,15,18)/t9-,12-/m0/s1.
What are the key properties of tert-butyl 2-[[(2S,3S)-2-acetylsulfanyl-3-methylpentanoyl]amino]acetate?
tert-butyl 2-[[(2S,3S)-2-acetylsulfanyl-3-methylpentanoyl]amino]acetate has a molecular weight of 303.42 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2S,3S)-2-acetylsulfanyl-3-methylpentanoyl]amino]acetate is sourced from PubChem (CID 10804409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).