(2S)-2-amino-3-(1-carboxybutylsulfanyl)-3-methylbutanoic acid

C10H19NO4S — CID 106443466

IUPAC(2S)-2-amino-3-(1-carboxybutylsulfanyl)-3-methylbutanoic acid
SMILESCCCC(SC(C)(C)[C@@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-4-5-6(8(12)13)16-10(2,3)7(11)9(14)15/h6-7H,4-5,11H2,1-3H3,(H,12,13)(H,14,15)/t6?,7-/m0/s1
InChIKeyIJSFFNGFNQIUCZ-MLWJPKLSSA-N
MW249.33 g/mol
LogP1.16
Rot. Bonds7

About (2S)-2-amino-3-(1-carboxybutylsulfanyl)-3-methylbutanoic acid

(2S)-2-amino-3-(1-carboxybutylsulfanyl)-3-methylbutanoic acid (PubChem CID 106443466) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-carboxybutylsulfanyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-carboxybutylsulfanyl)-3-methylbutanoic acid
PubChem CID106443466
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name(2S)-2-amino-3-(1-carboxybutylsulfanyl)-3-methylbutanoic acid
SMILESCCCC(SC(C)(C)[C@@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-4-5-6(8(12)13)16-10(2,3)7(11)9(14)15/h6-7H,4-5,11H2,1-3H3,(H,12,13)(H,14,15)/t6?,7-/m0/s1
InChIKeyIJSFFNGFNQIUCZ-MLWJPKLSSA-N
XLogP1.16
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-(1-ethoxy-1-oxopentan-2-yl)sulfanyl-3-methylbutanoic acid
CID 106443376
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
(2S)-2-amino-3-methyl-3-[1-(2-methylbutan-2-ylamino)-1-oxopropan-2-yl]sulfanylbutanoic acid
CID 106443528
(2S)-2-amino-3-(2-carboxy-2-methylpropyl)sulfanyl-3-methylbutanoic acid
CID 106443556
(2R)-2-ethylsulfanylpentanoic acid
CID 1201456
(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
(2S)-2-amino-3-(3-hydroxy-3-methylbutyl)sulfanyl-3-methylbutanoic acid
CID 106443558
(2S)-2-amino-3-methyl-3-prop-2-enylsulfanylbutanoic acid
CID 13127849
(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid;manganese
CID 175737812

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-carboxybutylsulfanyl)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-(1-carboxybutylsulfanyl)-3-methylbutanoic acid (CID 106443466) is (2S)-2-amino-3-(1-carboxybutylsulfanyl)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(1-carboxybutylsulfanyl)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-(1-carboxybutylsulfanyl)-3-methylbutanoic acid is CCCC(SC(C)(C)[C@@H](N)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(1-carboxybutylsulfanyl)-3-methylbutanoic acid?
The InChIKey is IJSFFNGFNQIUCZ-MLWJPKLSSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-4-5-6(8(12)13)16-10(2,3)7(11)9(14)15/h6-7H,4-5,11H2,1-3H3,(H,12,13)(H,14,15)/t6?,7-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1-carboxybutylsulfanyl)-3-methylbutanoic acid?
(2S)-2-amino-3-(1-carboxybutylsulfanyl)-3-methylbutanoic acid has a molecular weight of 249.33 g/mol, XLogP of 1.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1-carboxybutylsulfanyl)-3-methylbutanoic acid is sourced from PubChem (CID 106443466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).