2-[[2-(methylamino)acetyl]amino]-4-methylsulfonylbutanoic acid

C8H16N2O5S — CID 61157970

IUPAC2-[[2-(methylamino)acetyl]amino]-4-methylsulfonylbutanoic acid
SMILESCNCC(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C8H16N2O5S/c1-9-5-7(11)10-6(8(12)13)3-4-16(2,14)15/h6,9H,3-5H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyZVWRUUUUGMSGPA-UHFFFAOYSA-N
MW252.29 g/mol
LogP-1.79
Rot. Bonds7

About 2-[[2-(methylamino)acetyl]amino]-4-methylsulfonylbutanoic acid

2-[[2-(methylamino)acetyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 61157970) has the molecular formula C8H16N2O5S and a molecular weight of 252.29 g/mol. Its IUPAC name is 2-[[2-(methylamino)acetyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(methylamino)acetyl]amino]-4-methylsulfonylbutanoic acid
PubChem CID61157970
Molecular FormulaC8H16N2O5S
Molecular Weight252.29 g/mol
Exact Mass252.08
IUPAC Name2-[[2-(methylamino)acetyl]amino]-4-methylsulfonylbutanoic acid
SMILESCNCC(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C8H16N2O5S/c1-9-5-7(11)10-6(8(12)13)3-4-16(2,14)15/h6,9H,3-5H2,1-2H3,(H,10,11)(H,12,13)
InChIKeyZVWRUUUUGMSGPA-UHFFFAOYSA-N
XLogP-1.79
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 5-1.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(carbamoylamino)-4-methylsulfonylbutanoic acid
CID 18073072
2-[(2-tert-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid
CID 43098573
2-[3-(ethylamino)propanoylamino]-4-methylsulfonylbutanoic acid
CID 55121147
2-[[2-(4-fluorophenyl)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 43100976
4-methylsulfonyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid
CID 43105283
4-methoxy-2-[[2-(methylamino)acetyl]amino]butanoic acid
CID 62478643
4-methylsulfonyl-2-(2-sulfanylpropanoylamino)butanoic acid
CID 13048615
2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 62389938
2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 43101856
2-[(3,5-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 43098910
2-[(2-cyclohexylacetyl)amino]-4-methylsulfonylbutanoic acid
CID 43107936
2-[(2-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid
CID 43358799

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(methylamino)acetyl]amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[[2-(methylamino)acetyl]amino]-4-methylsulfonylbutanoic acid (CID 61157970) is 2-[[2-(methylamino)acetyl]amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[[2-(methylamino)acetyl]amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[[2-(methylamino)acetyl]amino]-4-methylsulfonylbutanoic acid is CNCC(=O)NC(CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[[2-(methylamino)acetyl]amino]-4-methylsulfonylbutanoic acid?
The InChIKey is ZVWRUUUUGMSGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O5S/c1-9-5-7(11)10-6(8(12)13)3-4-16(2,14)15/h6,9H,3-5H2,1-2H3,(H,10,11)(H,12,13).
What are the key properties of 2-[[2-(methylamino)acetyl]amino]-4-methylsulfonylbutanoic acid?
2-[[2-(methylamino)acetyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 252.29 g/mol, XLogP of -1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(methylamino)acetyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 61157970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).