disodium;3-[carboxylatomethyl(4-methylsulfonylbutanoyl)amino]propanoate

C10H15NNa2O7S — CID 20769675

IUPACdisodium;3-[carboxylatomethyl(4-methylsulfonylbutanoyl)amino]propanoate
SMILESCS(=O)(=O)CCCC(=O)N(CCC(=O)[O-])CC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C10H17NO7S.2Na/c1-19(17,18)6-2-3-8(12)11(7-10(15)16)5-4-9(13)14;;/h2-7H2,1H3,(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeyVPQQFXWBOITZAB-UHFFFAOYSA-L
MW339.28 g/mol
LogP-9.46
Rot. Bonds9

About disodium;3-[carboxylatomethyl(4-methylsulfonylbutanoyl)amino]propanoate

disodium;3-[carboxylatomethyl(4-methylsulfonylbutanoyl)amino]propanoate (PubChem CID 20769675) has the molecular formula C10H15NNa2O7S and a molecular weight of 339.28 g/mol. Its IUPAC name is disodium;3-[carboxylatomethyl(4-methylsulfonylbutanoyl)amino]propanoate.

Molecular Properties

Compound Namedisodium;3-[carboxylatomethyl(4-methylsulfonylbutanoyl)amino]propanoate
PubChem CID20769675
Molecular FormulaC10H15NNa2O7S
Molecular Weight339.28 g/mol
Exact Mass339.04
IUPAC Namedisodium;3-[carboxylatomethyl(4-methylsulfonylbutanoyl)amino]propanoate
SMILESCS(=O)(=O)CCCC(=O)N(CCC(=O)[O-])CC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C10H17NO7S.2Na/c1-19(17,18)6-2-3-8(12)11(7-10(15)16)5-4-9(13)14;;/h2-7H2,1H3,(H,13,14)(H,15,16);;/q;2*+1/p-2
InChIKeyVPQQFXWBOITZAB-UHFFFAOYSA-L
XLogP-9.46
TPSA134.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 5-9.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[Carboxymethyl(4-methylsulfonylbutanoyl)amino]propanoic acid
CID 20769676
3-[Carboxymethyl(2-methylsulfonylbutanoyl)amino]propanoic acid
CID 58616085
3-[Carboxymethyl-(2-ethyl-1,1-dioxothiirane-2-carbonyl)amino]propanoic acid
CID 58995656
2-[Methyl(3-methylsulfonylpropanoyl)amino]acetic acid
CID 43171127
Methyl 2-[methyl(3-methylsulfonylpropanoyl)amino]acetate
CID 43431775
2-[Carboxymethyl(3-methylsulfonylpropanoyl)amino]acetic acid
CID 55245935
2-[3-Methylsulfonylpropanoyl(propyl)amino]acetic acid
CID 61012891
2-[Ethyl(3-methylsulfonylpropanoyl)amino]acetic acid
CID 61021269
2-[Methyl(4-methylsulfonylbutanoyl)amino]acetic acid
CID 84323718
2-[Carboxymethyl(2-methylsulfonylpropanoyl)amino]acetic acid
CID 104517609
2-[Ethyl(2-methylsulfonylpropanoyl)amino]acetic acid
CID 115730661
2-[Ethyl(4-methylsulfonylbutanoyl)amino]acetic acid
CID 115909789

Frequently Asked Questions

What is the IUPAC name of disodium;3-[carboxylatomethyl(4-methylsulfonylbutanoyl)amino]propanoate?
The IUPAC name of disodium;3-[carboxylatomethyl(4-methylsulfonylbutanoyl)amino]propanoate (CID 20769675) is disodium;3-[carboxylatomethyl(4-methylsulfonylbutanoyl)amino]propanoate.
What is the SMILES notation for disodium;3-[carboxylatomethyl(4-methylsulfonylbutanoyl)amino]propanoate?
The canonical SMILES for disodium;3-[carboxylatomethyl(4-methylsulfonylbutanoyl)amino]propanoate is CS(=O)(=O)CCCC(=O)N(CCC(=O)[O-])CC(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;3-[carboxylatomethyl(4-methylsulfonylbutanoyl)amino]propanoate?
The InChIKey is VPQQFXWBOITZAB-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H17NO7S.2Na/c1-19(17,18)6-2-3-8(12)11(7-10(15)16)5-4-9(13)14;;/h2-7H2,1H3,(H,13,14)(H,15,16);;/q;2*+1/p-2.
What are the key properties of disodium;3-[carboxylatomethyl(4-methylsulfonylbutanoyl)amino]propanoate?
disodium;3-[carboxylatomethyl(4-methylsulfonylbutanoyl)amino]propanoate has a molecular weight of 339.28 g/mol, XLogP of -9.46, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[carboxylatomethyl(4-methylsulfonylbutanoyl)amino]propanoate is sourced from PubChem (CID 20769675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).