3-amino-4-[(2-methyl-2-methylsulfonylpropyl)amino]-4-oxobutanoic acid

C9H18N2O5S — CID 79550317

IUPAC3-amino-4-[(2-methyl-2-methylsulfonylpropyl)amino]-4-oxobutanoic acid
SMILESCC(C)(CNC(=O)C(N)CC(=O)O)S(C)(=O)=O
InChIInChI=1S/C9H18N2O5S/c1-9(2,17(3,15)16)5-11-8(14)6(10)4-7(12)13/h6H,4-5,10H2,1-3H3,(H,11,14)(H,12,13)
InChIKeyNKDSDAMMSWFXAE-UHFFFAOYSA-N
MW266.32 g/mol
LogP-1.27
Rot. Bonds6

About 3-amino-4-[(2-methyl-2-methylsulfonylpropyl)amino]-4-oxobutanoic acid

3-amino-4-[(2-methyl-2-methylsulfonylpropyl)amino]-4-oxobutanoic acid (PubChem CID 79550317) has the molecular formula C9H18N2O5S and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-amino-4-[(2-methyl-2-methylsulfonylpropyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[(2-methyl-2-methylsulfonylpropyl)amino]-4-oxobutanoic acid
PubChem CID79550317
Molecular FormulaC9H18N2O5S
Molecular Weight266.32 g/mol
Exact Mass266.09
IUPAC Name3-amino-4-[(2-methyl-2-methylsulfonylpropyl)amino]-4-oxobutanoic acid
SMILESCC(C)(CNC(=O)C(N)CC(=O)O)S(C)(=O)=O
InChIInChI=1S/C9H18N2O5S/c1-9(2,17(3,15)16)5-11-8(14)6(10)4-7(12)13/h6H,4-5,10H2,1-3H3,(H,11,14)(H,12,13)
InChIKeyNKDSDAMMSWFXAE-UHFFFAOYSA-N
XLogP-1.27
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 5-1.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-4-[(2-methoxy-2-methylpropyl)amino]-4-oxobutanoic acid
CID 104761265
(2S)-2-amino-N-(2-methyl-2-methylsulfonylpropyl)-4-methylsulfanylbutanamide
CID 79549856
(2S)-2-amino-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide
CID 79551034
3-amino-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoic acid
CID 560349
2-amino-5-methoxy-N-(2-methyl-2-methylsulfonylpropyl)pentanamide
CID 81102476
2-bromo-3-methyl-N-(2-methyl-2-methylsulfonylpropyl)butanamide
CID 79563378
(3S)-3-amino-4-(2-carboxyethylamino)-4-oxobutanoic acid
CID 7019995
2-aminobutanedioic acid;methanesulfonic acid
CID 87903305
3-amino-4-oxo-4-(prop-2-ynylamino)butanoic acid
CID 64895666
3-amino-4-(2,2-dimethoxyethylamino)-4-oxobutanoic acid
CID 64896338
3-methyl-N-(2-methyl-2-methylsulfonylpropyl)-2-sulfanylbutanamide
CID 107032215
3-[[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]methyl]pentanoic acid
CID 81072041

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2-methyl-2-methylsulfonylpropyl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[(2-methyl-2-methylsulfonylpropyl)amino]-4-oxobutanoic acid (CID 79550317) is 3-amino-4-[(2-methyl-2-methylsulfonylpropyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[(2-methyl-2-methylsulfonylpropyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[(2-methyl-2-methylsulfonylpropyl)amino]-4-oxobutanoic acid is CC(C)(CNC(=O)C(N)CC(=O)O)S(C)(=O)=O.
What is the InChIKey of 3-amino-4-[(2-methyl-2-methylsulfonylpropyl)amino]-4-oxobutanoic acid?
The InChIKey is NKDSDAMMSWFXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O5S/c1-9(2,17(3,15)16)5-11-8(14)6(10)4-7(12)13/h6H,4-5,10H2,1-3H3,(H,11,14)(H,12,13).
What are the key properties of 3-amino-4-[(2-methyl-2-methylsulfonylpropyl)amino]-4-oxobutanoic acid?
3-amino-4-[(2-methyl-2-methylsulfonylpropyl)amino]-4-oxobutanoic acid has a molecular weight of 266.32 g/mol, XLogP of -1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2-methyl-2-methylsulfonylpropyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 79550317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).