barium(2+);4-[(3-carboxy-2-methylsulfanylpropyl)amino]-3-methylsulfanylbutanoic acid;hydride

C10H21BaNO4S2 — CID 174827656

IUPACbarium(2+);4-[(3-carboxy-2-methylsulfanylpropyl)amino]-3-methylsulfanylbutanoic acid;hydride
SMILESCSC(CNCC(CC(=O)O)SC)CC(=O)O.[Ba+2].[H-].[H-]
InChIInChI=1S/C10H19NO4S2.Ba.2H/c1-16-7(3-9(12)13)5-11-6-8(17-2)4-10(14)15;;;/h7-8,11H,3-6H2,1-2H3,(H,12,13)(H,14,15);;;/q;+2;2*-1
InChIKeyVFEUNQZTIWOTNC-UHFFFAOYSA-N
MW420.74 g/mol
LogP0.83
Rot. Bonds10

About barium(2+);4-[(3-carboxy-2-methylsulfanylpropyl)amino]-3-methylsulfanylbutanoic acid;hydride

barium(2+);4-[(3-carboxy-2-methylsulfanylpropyl)amino]-3-methylsulfanylbutanoic acid;hydride (PubChem CID 174827656) has the molecular formula C10H21BaNO4S2 and a molecular weight of 420.74 g/mol. Its IUPAC name is barium(2+);4-[(3-carboxy-2-methylsulfanylpropyl)amino]-3-methylsulfanylbutanoic acid;hydride.

Molecular Properties

Compound Namebarium(2+);4-[(3-carboxy-2-methylsulfanylpropyl)amino]-3-methylsulfanylbutanoic acid;hydride
PubChem CID174827656
Molecular FormulaC10H21BaNO4S2
Molecular Weight420.74 g/mol
Exact Mass421.00
IUPAC Namebarium(2+);4-[(3-carboxy-2-methylsulfanylpropyl)amino]-3-methylsulfanylbutanoic acid;hydride
SMILESCSC(CNCC(CC(=O)O)SC)CC(=O)O.[Ba+2].[H-].[H-]
InChIInChI=1S/C10H19NO4S2.Ba.2H/c1-16-7(3-9(12)13)5-11-6-8(17-2)4-10(14)15;;;/h7-8,11H,3-6H2,1-2H3,(H,12,13)(H,14,15);;;/q;+2;2*-1
InChIKeyVFEUNQZTIWOTNC-UHFFFAOYSA-N
XLogP0.83
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.74
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-3-methylsulfanylbutanoic acid
CID 55301643
4-(ethylamino)-3-methylsulfanyl-4-oxobutanoic acid
CID 91434788
azane;3,4-bis(carboxymethyl)hexanedioic acid
CID 155142229
3-(methylsulfanylmethylamino)pentanedioic acid
CID 167189719
3-methyl-4-methylsulfanylbutanoic acid
CID 59946362
3-(1,4-dicarboxybutan-2-yldisulfanyl)hexanedioic acid
CID 21330193
3-hydroxy-4-methylsulfanylbutanoic acid
CID 82771148
strontium;hydride;3-methylpentanedioic acid
CID 173490798
CID 90459779
CID 90459779
(2R)-2-bromobutanedioic acid
CID 6995506
3-hydroxy-4-(1-methylsulfanylpropan-2-ylamino)butanoic acid
CID 103266131
3-hydroxy-4-[(4-methylsulfanylphenyl)methylamino]butanoic acid
CID 115123036

Frequently Asked Questions

What is the IUPAC name of barium(2+);4-[(3-carboxy-2-methylsulfanylpropyl)amino]-3-methylsulfanylbutanoic acid;hydride?
The IUPAC name of barium(2+);4-[(3-carboxy-2-methylsulfanylpropyl)amino]-3-methylsulfanylbutanoic acid;hydride (CID 174827656) is barium(2+);4-[(3-carboxy-2-methylsulfanylpropyl)amino]-3-methylsulfanylbutanoic acid;hydride.
What is the SMILES notation for barium(2+);4-[(3-carboxy-2-methylsulfanylpropyl)amino]-3-methylsulfanylbutanoic acid;hydride?
The canonical SMILES for barium(2+);4-[(3-carboxy-2-methylsulfanylpropyl)amino]-3-methylsulfanylbutanoic acid;hydride is CSC(CNCC(CC(=O)O)SC)CC(=O)O.[Ba+2].[H-].[H-].
What is the InChIKey of barium(2+);4-[(3-carboxy-2-methylsulfanylpropyl)amino]-3-methylsulfanylbutanoic acid;hydride?
The InChIKey is VFEUNQZTIWOTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S2.Ba.2H/c1-16-7(3-9(12)13)5-11-6-8(17-2)4-10(14)15;;;/h7-8,11H,3-6H2,1-2H3,(H,12,13)(H,14,15);;;/q;+2;2*-1.
What are the key properties of barium(2+);4-[(3-carboxy-2-methylsulfanylpropyl)amino]-3-methylsulfanylbutanoic acid;hydride?
barium(2+);4-[(3-carboxy-2-methylsulfanylpropyl)amino]-3-methylsulfanylbutanoic acid;hydride has a molecular weight of 420.74 g/mol, XLogP of 0.83, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);4-[(3-carboxy-2-methylsulfanylpropyl)amino]-3-methylsulfanylbutanoic acid;hydride is sourced from PubChem (CID 174827656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).