5-[(4-methyl-1-methylsulfanylpentan-2-yl)amino]-5-oxopentanoic acid

C12H23NO3S — CID 18336464

IUPAC5-[(4-methyl-1-methylsulfanylpentan-2-yl)amino]-5-oxopentanoic acid
SMILESCSCC(CC(C)C)NC(=O)CCCC(=O)O
InChIInChI=1S/C12H23NO3S/c1-9(2)7-10(8-17-3)13-11(14)5-4-6-12(15)16/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyCGLQLMYCZQZFAS-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.14
Rot. Bonds9

About 5-[(4-methyl-1-methylsulfanylpentan-2-yl)amino]-5-oxopentanoic acid

5-[(4-methyl-1-methylsulfanylpentan-2-yl)amino]-5-oxopentanoic acid (PubChem CID 18336464) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 5-[(4-methyl-1-methylsulfanylpentan-2-yl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(4-methyl-1-methylsulfanylpentan-2-yl)amino]-5-oxopentanoic acid
PubChem CID18336464
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name5-[(4-methyl-1-methylsulfanylpentan-2-yl)amino]-5-oxopentanoic acid
SMILESCSCC(CC(C)C)NC(=O)CCCC(=O)O
InChIInChI=1S/C12H23NO3S/c1-9(2)7-10(8-17-3)13-11(14)5-4-6-12(15)16/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyCGLQLMYCZQZFAS-UHFFFAOYSA-N
XLogP2.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(decanoylamino)-5-methylhexanoic acid
CID 10380017
5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 20586207
5-[[(1R)-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 143725442
5-[[3-methyl-1-(3-methyloxiran-2-yl)butyl]amino]-5-oxopentanoic acid
CID 90703682
5-(3,3-dimethylbutan-2-ylamino)-5-oxopentanoic acid
CID 104827520
6-[(2-methyl-3-methylsulfanylpropyl)amino]-6-oxohexanoic acid
CID 63980810
20-(1-hydroxyethylamino)-20-oxoicosanoic acid
CID 137417852
5-(1-methylsulfanylpropan-2-ylamino)pentanoic acid
CID 103266088
5-oxo-5-[[(2S)-3-oxopentan-2-yl]amino]pentanoic acid
CID 89296216
5-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]-5-oxopentanoic acid
CID 63958104
11-[[2-(dodecanoylamino)-4-methylpentanoyl]amino]undecanoic acid
CID 72758700
5-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]pentanoic acid
CID 103244197

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methyl-1-methylsulfanylpentan-2-yl)amino]-5-oxopentanoic acid?
The IUPAC name of 5-[(4-methyl-1-methylsulfanylpentan-2-yl)amino]-5-oxopentanoic acid (CID 18336464) is 5-[(4-methyl-1-methylsulfanylpentan-2-yl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(4-methyl-1-methylsulfanylpentan-2-yl)amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[(4-methyl-1-methylsulfanylpentan-2-yl)amino]-5-oxopentanoic acid is CSCC(CC(C)C)NC(=O)CCCC(=O)O.
What is the InChIKey of 5-[(4-methyl-1-methylsulfanylpentan-2-yl)amino]-5-oxopentanoic acid?
The InChIKey is CGLQLMYCZQZFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-9(2)7-10(8-17-3)13-11(14)5-4-6-12(15)16/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 5-[(4-methyl-1-methylsulfanylpentan-2-yl)amino]-5-oxopentanoic acid?
5-[(4-methyl-1-methylsulfanylpentan-2-yl)amino]-5-oxopentanoic acid has a molecular weight of 261.39 g/mol, XLogP of 2.14, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methyl-1-methylsulfanylpentan-2-yl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 18336464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).