2-[[methyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid

C12H24N2O3S — CID 61202519

IUPAC2-[[methyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCC(CC)N(C)C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C12H24N2O3S/c1-5-9(6-2)14(3)12(17)13-10(11(15)16)7-8-18-4/h9-10H,5-8H2,1-4H3,(H,13,17)(H,15,16)
InChIKeyAJKKZKHGXMUXJH-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.02
Rot. Bonds8

About 2-[[methyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid

2-[[methyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 61202519) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-[[methyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[methyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID61202519
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name2-[[methyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCC(CC)N(C)C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C12H24N2O3S/c1-5-9(6-2)14(3)12(17)13-10(11(15)16)7-8-18-4/h9-10H,5-8H2,1-4H3,(H,13,17)(H,15,16)
InChIKeyAJKKZKHGXMUXJH-UHFFFAOYSA-N
XLogP2.02
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[methyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2R)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104910575
4-hydroxy-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid
CID 112662763
(2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104906564
2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid
CID 112662742
2-[[2-methylpropyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 79489367
2-(diethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61186777
2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 55009407
2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 55174161
(2S)-5-amino-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-5-oxopentanoic acid
CID 103955225
(2S)-3-hydroxy-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]propanoic acid
CID 103955226
(2R)-5-amino-2-[[methyl(pentan-3-yl)carbamoyl]amino]-5-oxopentanoic acid
CID 107830593
2-[[butan-2-yl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61197578

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[methyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid (CID 61202519) is 2-[[methyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[methyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[methyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid is CCC(CC)N(C)C(=O)NC(CCSC)C(=O)O.
What is the InChIKey of 2-[[methyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is AJKKZKHGXMUXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-5-9(6-2)14(3)12(17)13-10(11(15)16)7-8-18-4/h9-10H,5-8H2,1-4H3,(H,13,17)(H,15,16).
What are the key properties of 2-[[methyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[methyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 276.40 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 61202519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).