4-methylsulfanyl-2-(2-propylpentanoylamino)butanoic acid

C13H25NO3S — CID 82984187

IUPAC4-methylsulfanyl-2-(2-propylpentanoylamino)butanoic acid
SMILESCCCC(CCC)C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C13H25NO3S/c1-4-6-10(7-5-2)12(15)14-11(13(16)17)8-9-18-3/h10-11H,4-9H2,1-3H3,(H,14,15)(H,16,17)
InChIKeySJMTWOFYKMBBJQ-UHFFFAOYSA-N
MW275.41 g/mol
LogP2.53
Rot. Bonds10

About 4-methylsulfanyl-2-(2-propylpentanoylamino)butanoic acid

4-methylsulfanyl-2-(2-propylpentanoylamino)butanoic acid (PubChem CID 82984187) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(2-propylpentanoylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-(2-propylpentanoylamino)butanoic acid
PubChem CID82984187
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Name4-methylsulfanyl-2-(2-propylpentanoylamino)butanoic acid
SMILESCCCC(CCC)C(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C13H25NO3S/c1-4-6-10(7-5-2)12(15)14-11(13(16)17)8-9-18-3/h10-11H,4-9H2,1-3H3,(H,14,15)(H,16,17)
InChIKeySJMTWOFYKMBBJQ-UHFFFAOYSA-N
XLogP2.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-methylsulfanyl-2-[2-(sulfanylmethyl)pentanoylamino]butanoic acid
CID 10085029
(2R)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 107570768
(2R)-2-[[(2R)-2-aminopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 107570769
(2R)-2-[(2,2-dichloroacetyl)amino]-4-methylsulfanylbutanoic acid
CID 98566367
(2S)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]pentanoic acid
CID 107565129
(2R)-2-[(2,2-difluoroacetyl)amino]-4-methylsulfanylbutanoic acid
CID 103513482
2-(2-propylpentanoylamino)butanedioic acid
CID 82985290
(2S)-2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 161310625
2-(2-ethylbutanoylamino)pentanoic acid
CID 43630315
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
(2S)-4-methylsulfanyl-2-(pentan-3-ylcarbamoylamino)butanoic acid
CID 61187767

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(2-propylpentanoylamino)butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-(2-propylpentanoylamino)butanoic acid (CID 82984187) is 4-methylsulfanyl-2-(2-propylpentanoylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-(2-propylpentanoylamino)butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-(2-propylpentanoylamino)butanoic acid is CCCC(CCC)C(=O)NC(CCSC)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-(2-propylpentanoylamino)butanoic acid?
The InChIKey is SJMTWOFYKMBBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-4-6-10(7-5-2)12(15)14-11(13(16)17)8-9-18-3/h10-11H,4-9H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 4-methylsulfanyl-2-(2-propylpentanoylamino)butanoic acid?
4-methylsulfanyl-2-(2-propylpentanoylamino)butanoic acid has a molecular weight of 275.41 g/mol, XLogP of 2.53, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(2-propylpentanoylamino)butanoic acid is sourced from PubChem (CID 82984187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).