(2S)-2-amino-3-(1-ethoxy-1-oxopentan-2-yl)sulfanyl-3-methylbutanoic acid

C12H23NO4S — CID 106443376

IUPAC(2S)-2-amino-3-(1-ethoxy-1-oxopentan-2-yl)sulfanyl-3-methylbutanoic acid
SMILESCCCC(SC(C)(C)[C@@H](N)C(=O)O)C(=O)OCC
InChIInChI=1S/C12H23NO4S/c1-5-7-8(11(16)17-6-2)18-12(3,4)9(13)10(14)15/h8-9H,5-7,13H2,1-4H3,(H,14,15)/t8?,9-/m0/s1
InChIKeyIDGGQXBFDUFHQA-GKAPJAKFSA-N
MW277.39 g/mol
LogP1.64
Rot. Bonds8

About (2S)-2-amino-3-(1-ethoxy-1-oxopentan-2-yl)sulfanyl-3-methylbutanoic acid

(2S)-2-amino-3-(1-ethoxy-1-oxopentan-2-yl)sulfanyl-3-methylbutanoic acid (PubChem CID 106443376) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-ethoxy-1-oxopentan-2-yl)sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-ethoxy-1-oxopentan-2-yl)sulfanyl-3-methylbutanoic acid
PubChem CID106443376
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Name(2S)-2-amino-3-(1-ethoxy-1-oxopentan-2-yl)sulfanyl-3-methylbutanoic acid
SMILESCCCC(SC(C)(C)[C@@H](N)C(=O)O)C(=O)OCC
InChIInChI=1S/C12H23NO4S/c1-5-7-8(11(16)17-6-2)18-12(3,4)9(13)10(14)15/h8-9H,5-7,13H2,1-4H3,(H,14,15)/t8?,9-/m0/s1
InChIKeyIDGGQXBFDUFHQA-GKAPJAKFSA-N
XLogP1.64
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-(1-carboxybutylsulfanyl)-3-methylbutanoic acid
CID 106443466
ethyl 2-propan-2-ylsulfanylpentanoate
CID 83037913
2-amino-3-[[(1R)-1-amino-1-carboxy-2-methylpropan-2-yl]disulfanyl]-3-methylbutanoic acid
CID 54200597
(2S)-2-amino-3-(1-amino-1-oxopropan-2-yl)sulfanyl-3-methylbutanoic acid
CID 106443509
(2R)-2-amino-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106442600
(2S)-2-amino-3-methyl-3-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
CID 106443528
(2R)-2-amino-3-(3-ethoxy-2-hydroxypropyl)sulfanyl-3-methylbutanoic acid
CID 106442618
ethyl 2-butan-2-ylsulfanylpentanoate
CID 83038270
(2S)-2-amino-3-(2-carboxy-2-methylpropyl)sulfanyl-3-methylbutanoic acid
CID 106443556
(2R)-2-amino-3-(cyanomethylsulfanyl)-3-methylbutanoic acid
CID 106442264
(2R)-2-amino-3-(3-hydroxypropylsulfanyl)-3-methylbutanoic acid
CID 106442193
(2R)-2-amino-3-(2-ethylsulfanylethylsulfanyl)-3-methylbutanoic acid
CID 106442632

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-ethoxy-1-oxopentan-2-yl)sulfanyl-3-methylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-(1-ethoxy-1-oxopentan-2-yl)sulfanyl-3-methylbutanoic acid (CID 106443376) is (2S)-2-amino-3-(1-ethoxy-1-oxopentan-2-yl)sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(1-ethoxy-1-oxopentan-2-yl)sulfanyl-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-(1-ethoxy-1-oxopentan-2-yl)sulfanyl-3-methylbutanoic acid is CCCC(SC(C)(C)[C@@H](N)C(=O)O)C(=O)OCC.
What is the InChIKey of (2S)-2-amino-3-(1-ethoxy-1-oxopentan-2-yl)sulfanyl-3-methylbutanoic acid?
The InChIKey is IDGGQXBFDUFHQA-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-5-7-8(11(16)17-6-2)18-12(3,4)9(13)10(14)15/h8-9H,5-7,13H2,1-4H3,(H,14,15)/t8?,9-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1-ethoxy-1-oxopentan-2-yl)sulfanyl-3-methylbutanoic acid?
(2S)-2-amino-3-(1-ethoxy-1-oxopentan-2-yl)sulfanyl-3-methylbutanoic acid has a molecular weight of 277.39 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1-ethoxy-1-oxopentan-2-yl)sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 106443376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).