2-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid

C10H17NO5S — CID 104569338

IUPAC2-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESCOC(=O)[C@@H](NC(=O)CSCC(=O)O)C(C)C
InChIInChI=1S/C10H17NO5S/c1-6(2)9(10(15)16-3)11-7(12)4-17-5-8(13)14/h6,9H,4-5H2,1-3H3,(H,11,12)(H,13,14)/t9-/m0/s1
InChIKeyNQXODDYVPMNIRZ-VIFPVBQESA-N
MW263.31 g/mol
LogP0.12
Rot. Bonds7

About 2-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569338) has the molecular formula C10H17NO5S and a molecular weight of 263.31 g/mol. Its IUPAC name is 2-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104569338
Molecular FormulaC10H17NO5S
Molecular Weight263.31 g/mol
Exact Mass263.08
IUPAC Name2-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESCOC(=O)[C@@H](NC(=O)CSCC(=O)O)C(C)C
InChIInChI=1S/C10H17NO5S/c1-6(2)9(10(15)16-3)11-7(12)4-17-5-8(13)14/h6,9H,4-5H2,1-3H3,(H,11,12)(H,13,14)/t9-/m0/s1
InChIKeyNQXODDYVPMNIRZ-VIFPVBQESA-N
XLogP0.12
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid with MolForge

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Related Compounds

2-[2-(1,1-dimethoxypropan-2-ylamino)-2-oxoethyl]sulfanylacetic acid
CID 104569993
methyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate
CID 177496792
methyl (2S)-2-[[2-(3-cyclopenta-2,4-dien-1-yl-3-oxopropyl)sulfanylacetyl]amino]-3-methylbutanoate
CID 102420408
methyl 3-methyl-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]butanoate
CID 78914945
(2S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 61137493
4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 61142963
2,2-diethyl-4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]-4-oxobutanoic acid
CID 60941337
methyl (2S)-2-(3-bromopropanoylamino)-3-methylbutanoate
CID 25199247
methyl (2S)-3-methyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoate
CID 104940371
methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylbutanoate
CID 43404111
methyl 2-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-3-methylbutanoate
CID 43406395
2-[2-(4-hydroxypentan-2-ylamino)-2-oxoethyl]sulfanylacetic acid
CID 104570315

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid (CID 104569338) is 2-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid is COC(=O)[C@@H](NC(=O)CSCC(=O)O)C(C)C.
What is the InChIKey of 2-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is NQXODDYVPMNIRZ-VIFPVBQESA-N. The full InChI is InChI=1S/C10H17NO5S/c1-6(2)9(10(15)16-3)11-7(12)4-17-5-8(13)14/h6,9H,4-5H2,1-3H3,(H,11,12)(H,13,14)/t9-/m0/s1.
What are the key properties of 2-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 263.31 g/mol, XLogP of 0.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).