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

C15H30N2O3S — CID 79489367

IUPAC2-[[2-methylpropyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCC(CC)N(CC(C)C)C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C15H30N2O3S/c1-6-12(7-2)17(10-11(3)4)15(20)16-13(14(18)19)8-9-21-5/h11-13H,6-10H2,1-5H3,(H,16,20)(H,18,19)
InChIKeySZQQWGWIWRSZDI-UHFFFAOYSA-N
MW318.48 g/mol
LogP3.05
Rot. Bonds10

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

2-[[2-methylpropyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 79489367) has the molecular formula C15H30N2O3S and a molecular weight of 318.48 g/mol. Its IUPAC name is 2-[[2-methylpropyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-methylpropyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID79489367
Molecular FormulaC15H30N2O3S
Molecular Weight318.48 g/mol
Exact Mass318.20
IUPAC Name2-[[2-methylpropyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCC(CC)N(CC(C)C)C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C15H30N2O3S/c1-6-12(7-2)17(10-11(3)4)15(20)16-13(14(18)19)8-9-21-5/h11-13H,6-10H2,1-5H3,(H,16,20)(H,18,19)
InChIKeySZQQWGWIWRSZDI-UHFFFAOYSA-N
XLogP3.05
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.48
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-methylpropyl(pentan-3-yl)carbamoyl]amino]pentanoic acid
CID 79491051
(2S)-4-hydroxy-2-[[2-methylpropyl(pentan-3-yl)carbamoyl]amino]butanoic acid
CID 107828338
2-[[butan-2-yl(ethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61197578
2-[[methyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61202519
2-(diethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61186777
(2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104906564
(2R)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104910575
(2S)-2-[[ethyl(propyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61195653
(2R)-2-[[cyclopropyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909881
2-[[3,3-dimethylbutan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 55009407
(2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104869341
2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 55174161

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methylpropyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-methylpropyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid (CID 79489367) is 2-[[2-methylpropyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-methylpropyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-methylpropyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid is CCC(CC)N(CC(C)C)C(=O)NC(CCSC)C(=O)O.
What is the InChIKey of 2-[[2-methylpropyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is SZQQWGWIWRSZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O3S/c1-6-12(7-2)17(10-11(3)4)15(20)16-13(14(18)19)8-9-21-5/h11-13H,6-10H2,1-5H3,(H,16,20)(H,18,19).
What are the key properties of 2-[[2-methylpropyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-methylpropyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 318.48 g/mol, XLogP of 3.05, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methylpropyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 79489367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).