(2R)-2-amino-3-[(2R)-2-carboxy-2-(dimethylamino)-1-sulfanylethyl]sulfanyl-3-methylbutanoic acid

C10H20N2O4S2 — CID 87585306

IUPAC(2R)-2-amino-3-[(2R)-2-carboxy-2-(dimethylamino)-1-sulfanylethyl]sulfanyl-3-methylbutanoic acid
SMILESCN(C)[C@H](C(=O)O)C(S)SC(C)(C)[C@H](N)C(=O)O
InChIInChI=1S/C10H20N2O4S2/c1-10(2,6(11)8(15)16)18-9(17)5(7(13)14)12(3)4/h5-6,9,17H,11H2,1-4H3,(H,13,14)(H,15,16)/t5-,6-,9?/m1/s1
InChIKeyZXZLCWVRPDVNQH-RAJUTSIHSA-N
MW296.41 g/mol
LogP0.18
Rot. Bonds7

About (2R)-2-amino-3-[(2R)-2-carboxy-2-(dimethylamino)-1-sulfanylethyl]sulfanyl-3-methylbutanoic acid

(2R)-2-amino-3-[(2R)-2-carboxy-2-(dimethylamino)-1-sulfanylethyl]sulfanyl-3-methylbutanoic acid (PubChem CID 87585306) has the molecular formula C10H20N2O4S2 and a molecular weight of 296.41 g/mol. Its IUPAC name is (2R)-2-amino-3-[(2R)-2-carboxy-2-(dimethylamino)-1-sulfanylethyl]sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[(2R)-2-carboxy-2-(dimethylamino)-1-sulfanylethyl]sulfanyl-3-methylbutanoic acid
PubChem CID87585306
Molecular FormulaC10H20N2O4S2
Molecular Weight296.41 g/mol
Exact Mass296.09
IUPAC Name(2R)-2-amino-3-[(2R)-2-carboxy-2-(dimethylamino)-1-sulfanylethyl]sulfanyl-3-methylbutanoic acid
SMILESCN(C)[C@H](C(=O)O)C(S)SC(C)(C)[C@H](N)C(=O)O
InChIInChI=1S/C10H20N2O4S2/c1-10(2,6(11)8(15)16)18-9(17)5(7(13)14)12(3)4/h5-6,9,17H,11H2,1-4H3,(H,13,14)(H,15,16)/t5-,6-,9?/m1/s1
InChIKeyZXZLCWVRPDVNQH-RAJUTSIHSA-N
XLogP0.18
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-2-amino-3-[(2R)-2-carboxy-2-(dimethylamino)-1-sulfanylethyl]sulfanyl-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

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-sulfanylbutanoic acid;manganese
CID 175737812
tetrakis((2S)-2-amino-3-methyl-3-sulfanylbutanoic acid);sulfane
CID 173050737
2-amino-3-methyl-3-(methyldisulfanyl)butanoic acid
CID 130442227
(2R)-2-amino-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106442600
(2S)-2-amino-3-(1-carboxybutylsulfanyl)-3-methylbutanoic acid
CID 106443466
bis((2R)-2-amino-3-methyl-3-sulfanylbutanoic acid);mercury;sulfane
CID 173462825
(2R)-2-amino-3-[1-(cyclopentylamino)-1-oxopropan-2-yl]sulfanyl-3-methylbutanoic acid
CID 114189225
(2S)-2-amino-3-(1-ethoxy-1-oxopentan-2-yl)sulfanyl-3-methylbutanoic acid
CID 106443376
(2S,3R)-2-amino-4,4,4-trideuterio-3-methyl-3-sulfanylbutanoic acid
CID 25240785
(2R)-2-amino-3-(3-hydroxypropylsulfanyl)-3-methylbutanoic acid
CID 106442193

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[(2R)-2-carboxy-2-(dimethylamino)-1-sulfanylethyl]sulfanyl-3-methylbutanoic acid?
The IUPAC name of (2R)-2-amino-3-[(2R)-2-carboxy-2-(dimethylamino)-1-sulfanylethyl]sulfanyl-3-methylbutanoic acid (CID 87585306) is (2R)-2-amino-3-[(2R)-2-carboxy-2-(dimethylamino)-1-sulfanylethyl]sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[(2R)-2-carboxy-2-(dimethylamino)-1-sulfanylethyl]sulfanyl-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-amino-3-[(2R)-2-carboxy-2-(dimethylamino)-1-sulfanylethyl]sulfanyl-3-methylbutanoic acid is CN(C)[C@H](C(=O)O)C(S)SC(C)(C)[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[(2R)-2-carboxy-2-(dimethylamino)-1-sulfanylethyl]sulfanyl-3-methylbutanoic acid?
The InChIKey is ZXZLCWVRPDVNQH-RAJUTSIHSA-N. The full InChI is InChI=1S/C10H20N2O4S2/c1-10(2,6(11)8(15)16)18-9(17)5(7(13)14)12(3)4/h5-6,9,17H,11H2,1-4H3,(H,13,14)(H,15,16)/t5-,6-,9?/m1/s1.
What are the key properties of (2R)-2-amino-3-[(2R)-2-carboxy-2-(dimethylamino)-1-sulfanylethyl]sulfanyl-3-methylbutanoic acid?
(2R)-2-amino-3-[(2R)-2-carboxy-2-(dimethylamino)-1-sulfanylethyl]sulfanyl-3-methylbutanoic acid has a molecular weight of 296.41 g/mol, XLogP of 0.18, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[(2R)-2-carboxy-2-(dimethylamino)-1-sulfanylethyl]sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 87585306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).