2-methyl-3-(1-methylsulfanylbutan-2-ylamino)-3-oxopropanoic acid

C9H17NO3S — CID 114899029

IUPAC2-methyl-3-(1-methylsulfanylbutan-2-ylamino)-3-oxopropanoic acid
SMILESCCC(CSC)NC(=O)C(C)C(=O)O
InChIInChI=1S/C9H17NO3S/c1-4-7(5-14-3)10-8(11)6(2)9(12)13/h6-7H,4-5H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyTUYWGBBZEHTVBU-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.96
Rot. Bonds6

About 2-methyl-3-(1-methylsulfanylbutan-2-ylamino)-3-oxopropanoic acid

2-methyl-3-(1-methylsulfanylbutan-2-ylamino)-3-oxopropanoic acid (PubChem CID 114899029) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 2-methyl-3-(1-methylsulfanylbutan-2-ylamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-methyl-3-(1-methylsulfanylbutan-2-ylamino)-3-oxopropanoic acid
PubChem CID114899029
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Name2-methyl-3-(1-methylsulfanylbutan-2-ylamino)-3-oxopropanoic acid
SMILESCCC(CSC)NC(=O)C(C)C(=O)O
InChIInChI=1S/C9H17NO3S/c1-4-7(5-14-3)10-8(11)6(2)9(12)13/h6-7H,4-5H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyTUYWGBBZEHTVBU-UHFFFAOYSA-N
XLogP0.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-4-methyl-N-(1-methylsulfanylbutan-2-yl)pentanamide
CID 103951305
(2R)-2-amino-4-methylsulfanyl-N-(1-methylsulfanylbutan-2-yl)butanamide
CID 104909088
(2R)-4-hydroxy-2-(1-methylsulfanylbutan-2-ylcarbamoylamino)butanoic acid
CID 107829130
S-[2-(2-methylbutanoylamino)butyl] ethanethioate
CID 22091047
N-butan-2-yl-2-(1-methylsulfanylbutan-2-ylamino)propanamide
CID 115899230
(2S)-2-(1-methylsulfanylbutan-2-ylcarbamoylamino)pentanedioic acid
CID 113495071
2-methyl-3-(octan-4-ylamino)-3-oxopropanoic acid
CID 106021991
1-tert-butyl-3-(1-methylsulfanylbutan-2-yl)urea
CID 115899161
3-[1-(benzenesulfonyl)butan-2-ylamino]-2-methyl-3-oxopropanoic acid
CID 122066462
2-amino-2-(4-methylphenyl)-N-(1-methylsulfanylbutan-2-yl)acetamide
CID 106312729
1-(1-methylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115899262
(2S)-2-(2-carboxypropanoylamino)-3-methylbutanoic acid
CID 122065069

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1-methylsulfanylbutan-2-ylamino)-3-oxopropanoic acid?
The IUPAC name of 2-methyl-3-(1-methylsulfanylbutan-2-ylamino)-3-oxopropanoic acid (CID 114899029) is 2-methyl-3-(1-methylsulfanylbutan-2-ylamino)-3-oxopropanoic acid.
What is the SMILES notation for 2-methyl-3-(1-methylsulfanylbutan-2-ylamino)-3-oxopropanoic acid?
The canonical SMILES for 2-methyl-3-(1-methylsulfanylbutan-2-ylamino)-3-oxopropanoic acid is CCC(CSC)NC(=O)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-(1-methylsulfanylbutan-2-ylamino)-3-oxopropanoic acid?
The InChIKey is TUYWGBBZEHTVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-4-7(5-14-3)10-8(11)6(2)9(12)13/h6-7H,4-5H2,1-3H3,(H,10,11)(H,12,13).
What are the key properties of 2-methyl-3-(1-methylsulfanylbutan-2-ylamino)-3-oxopropanoic acid?
2-methyl-3-(1-methylsulfanylbutan-2-ylamino)-3-oxopropanoic acid has a molecular weight of 219.31 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1-methylsulfanylbutan-2-ylamino)-3-oxopropanoic acid is sourced from PubChem (CID 114899029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).