3-[carboxymethyl(2-methylsulfonylbutanoyl)amino]propanoic acid

C10H17NO7S — CID 58616085

IUPAC3-[carboxymethyl(2-methylsulfonylbutanoyl)amino]propanoic acid
SMILESCCC(C(=O)N(CCC(=O)O)CC(=O)O)S(C)(=O)=O
InChIInChI=1S/C10H17NO7S/c1-3-7(19(2,17)18)10(16)11(6-9(14)15)5-4-8(12)13/h7H,3-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyZSGCEJBRXJRZPW-UHFFFAOYSA-N
MW295.31 g/mol
LogP-0.80
Rot. Bonds8

About 3-[carboxymethyl(2-methylsulfonylbutanoyl)amino]propanoic acid

3-[carboxymethyl(2-methylsulfonylbutanoyl)amino]propanoic acid (PubChem CID 58616085) has the molecular formula C10H17NO7S and a molecular weight of 295.31 g/mol. Its IUPAC name is 3-[carboxymethyl(2-methylsulfonylbutanoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[carboxymethyl(2-methylsulfonylbutanoyl)amino]propanoic acid
PubChem CID58616085
Molecular FormulaC10H17NO7S
Molecular Weight295.31 g/mol
Exact Mass295.07
IUPAC Name3-[carboxymethyl(2-methylsulfonylbutanoyl)amino]propanoic acid
SMILESCCC(C(=O)N(CCC(=O)O)CC(=O)O)S(C)(=O)=O
InChIInChI=1S/C10H17NO7S/c1-3-7(19(2,17)18)10(16)11(6-9(14)15)5-4-8(12)13/h7H,3-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyZSGCEJBRXJRZPW-UHFFFAOYSA-N
XLogP-0.80
TPSA129.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Disodium;3-[carboxylatomethyl(4-methylsulfonylbutanoyl)amino]propanoate
CID 20769675
3-[Carboxymethyl(4-methylsulfonylbutanoyl)amino]propanoic acid
CID 20769676
2-[Butanoyl(ethyl)amino]-3-sulfopropanoic acid
CID 21395635
2-[Butanoyl(methyl)amino]-3-sulfopropanoic acid
CID 21395641
3-[Carboxymethyl-(1,1-dioxothiolane-3-carbonyl)amino]propanoic acid
CID 58925297
3-[Carboxymethyl-(2-ethyl-1,1-dioxothiirane-2-carbonyl)amino]propanoic acid
CID 58995656
2-[(2-Methylsulfonylacetyl)-pentylamino]acetic acid
CID 91029600
N-ethyl-N-(3-methylsulfonyl-2-oxopropyl)propanamide;2-[ethyl(propanoyl)amino]acetic acid
CID 159349763
2-[Cyclobutyl(formyl)amino]-4-methylsulfonylbutanoic acid
CID 20848641
3-[1-(Diethylamino)-1-oxopropan-2-yl]sulfonylpropanoic acid
CID 43117082
2-[Methyl(3-methylsulfonylpropanoyl)amino]acetic acid
CID 43171127
4-[Methyl(3-methylsulfonylpropanoyl)amino]butanoic acid
CID 43172390

Frequently Asked Questions

What is the IUPAC name of 3-[carboxymethyl(2-methylsulfonylbutanoyl)amino]propanoic acid?
The IUPAC name of 3-[carboxymethyl(2-methylsulfonylbutanoyl)amino]propanoic acid (CID 58616085) is 3-[carboxymethyl(2-methylsulfonylbutanoyl)amino]propanoic acid.
What is the SMILES notation for 3-[carboxymethyl(2-methylsulfonylbutanoyl)amino]propanoic acid?
The canonical SMILES for 3-[carboxymethyl(2-methylsulfonylbutanoyl)amino]propanoic acid is CCC(C(=O)N(CCC(=O)O)CC(=O)O)S(C)(=O)=O.
What is the InChIKey of 3-[carboxymethyl(2-methylsulfonylbutanoyl)amino]propanoic acid?
The InChIKey is ZSGCEJBRXJRZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO7S/c1-3-7(19(2,17)18)10(16)11(6-9(14)15)5-4-8(12)13/h7H,3-6H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 3-[carboxymethyl(2-methylsulfonylbutanoyl)amino]propanoic acid?
3-[carboxymethyl(2-methylsulfonylbutanoyl)amino]propanoic acid has a molecular weight of 295.31 g/mol, XLogP of -0.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[carboxymethyl(2-methylsulfonylbutanoyl)amino]propanoic acid is sourced from PubChem (CID 58616085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).