(2S)-3-amino-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-methylpropanoic acid

C7H14N2O4S — CID 11623495

IUPAC(2S)-3-amino-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-methylpropanoic acid
SMILESC[C@@](CN)(SC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C7H14N2O4S/c1-7(3-8,6(12)13)14-2-4(9)5(10)11/h4H,2-3,8-9H2,1H3,(H,10,11)(H,12,13)/t4-,7-/m0/s1
InChIKeyCMRDMMFTULRFSY-FFWSUHOLSA-N
MW222.27 g/mol
LogP-1.07
Rot. Bonds6

About (2S)-3-amino-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-methylpropanoic acid

(2S)-3-amino-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-methylpropanoic acid (PubChem CID 11623495) has the molecular formula C7H14N2O4S and a molecular weight of 222.27 g/mol. Its IUPAC name is (2S)-3-amino-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-amino-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-methylpropanoic acid
PubChem CID11623495
Molecular FormulaC7H14N2O4S
Molecular Weight222.27 g/mol
Exact Mass222.07
IUPAC Name(2S)-3-amino-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-methylpropanoic acid
SMILESC[C@@](CN)(SC[C@H](N)C(=O)O)C(=O)O
InChIInChI=1S/C7H14N2O4S/c1-7(3-8,6(12)13)14-2-4(9)5(10)11/h4H,2-3,8-9H2,1H3,(H,10,11)(H,12,13)/t4-,7-/m0/s1
InChIKeyCMRDMMFTULRFSY-FFWSUHOLSA-N
XLogP-1.07
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 5-1.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-amino-3-(2-methyl-4-oxopentan-2-yl)sulfanylpropanoic acid
CID 91474613
(2S)-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-phosphonooxypropanoic acid
CID 137349914
(2R)-2-amino-3-(3,3-dimethylbutylsulfanyl)propanoic acid
CID 61147258
2-amino-3-[(2S)-2-amino-3-oxobutyl]sulfanylpropanoic acid
CID 59034309
2-amino-3-(2-amino-3-oxobutyl)sulfanylpropanoic acid
CID 21345005
(2R)-2-amino-3-(2-hydroxy-2-methylbutyl)sulfanylpropanoic acid
CID 104930585
2-amino-4,4-dimethylpentanoic acid;chloromethane
CID 175588190
(2S)-2,4-diamino-4-methylpentanoic acid
CID 54315966
(2R)-2-amino-3-(2-chloro-1,1-difluoroethyl)sulfanylpropanoic acid
CID 90883440
(2S)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoic acid
CID 15000213
2-amino-3-(2-aminoethylsulfanyl)propanoic acid chloride
CID 5458409
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;selane
CID 174366423

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of (2S)-3-amino-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-methylpropanoic acid (CID 11623495) is (2S)-3-amino-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-amino-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-amino-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-methylpropanoic acid is C[C@@](CN)(SC[C@H](N)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-3-amino-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is CMRDMMFTULRFSY-FFWSUHOLSA-N. The full InChI is InChI=1S/C7H14N2O4S/c1-7(3-8,6(12)13)14-2-4(9)5(10)11/h4H,2-3,8-9H2,1H3,(H,10,11)(H,12,13)/t4-,7-/m0/s1.
What are the key properties of (2S)-3-amino-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-methylpropanoic acid?
(2S)-3-amino-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 222.27 g/mol, XLogP of -1.07, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 11623495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).