2-[[butan-2-yl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid

C12H24N2O3S — CID 61197578

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

About 2-[[butan-2-yl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid

2-[[butan-2-yl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 61197578) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-[[butan-2-yl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[butan-2-yl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID61197578
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name2-[[butan-2-yl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCC(C)N(CC)C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C12H24N2O3S/c1-5-9(3)14(6-2)12(17)13-10(11(15)16)7-8-18-4/h9-10H,5-8H2,1-4H3,(H,13,17)(H,15,16)
InChIKeyZMYNTASYYMNBDV-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

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Related Compounds

2-(diethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61186777
2-[[butan-2-yl(ethyl)carbamoyl]amino]hexanoic acid
CID 61199662
2-[[2-methylpropyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 79489367
(2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104906564
(2S)-2-[[ethyl(propyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61195653
2-[[methyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61202519
2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61184704
(2R)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104910575
(2R)-2-[[ethyl(3-hydroxypropyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104910595
2-[[ethyl(2-methoxyethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 54948450
(2R)-2-[[3-(dimethylamino)propyl-ethylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 102995366
(2S)-2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 54988459

Frequently Asked Questions

What is the IUPAC name of 2-[[butan-2-yl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[butan-2-yl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid (CID 61197578) is 2-[[butan-2-yl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[butan-2-yl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[butan-2-yl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid is CCC(C)N(CC)C(=O)NC(CCSC)C(=O)O.
What is the InChIKey of 2-[[butan-2-yl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is ZMYNTASYYMNBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-5-9(3)14(6-2)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-[[butan-2-yl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[butan-2-yl(ethyl)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-[[butan-2-yl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 61197578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).