4-methylsulfanyl-2-[(4-methylsulfanylbutanoylamino)methyl]butanoic acid

C11H21NO3S2 — CID 90918671

IUPAC4-methylsulfanyl-2-[(4-methylsulfanylbutanoylamino)methyl]butanoic acid
SMILESCSCCCC(=O)NCC(CCSC)C(=O)O
InChIInChI=1S/C11H21NO3S2/c1-16-6-3-4-10(13)12-8-9(11(14)15)5-7-17-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyMNEFKDDNRCMHOS-UHFFFAOYSA-N
MW279.43 g/mol
LogP1.70
Rot. Bonds10

About 4-methylsulfanyl-2-[(4-methylsulfanylbutanoylamino)methyl]butanoic acid

4-methylsulfanyl-2-[(4-methylsulfanylbutanoylamino)methyl]butanoic acid (PubChem CID 90918671) has the molecular formula C11H21NO3S2 and a molecular weight of 279.43 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[(4-methylsulfanylbutanoylamino)methyl]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[(4-methylsulfanylbutanoylamino)methyl]butanoic acid
PubChem CID90918671
Molecular FormulaC11H21NO3S2
Molecular Weight279.43 g/mol
Exact Mass279.10
IUPAC Name4-methylsulfanyl-2-[(4-methylsulfanylbutanoylamino)methyl]butanoic acid
SMILESCSCCCC(=O)NCC(CCSC)C(=O)O
InChIInChI=1S/C11H21NO3S2/c1-16-6-3-4-10(13)12-8-9(11(14)15)5-7-17-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyMNEFKDDNRCMHOS-UHFFFAOYSA-N
XLogP1.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-methyl-2-(4-(methylsulfanyl)butanamido)butanoic acid
CID 119359482
3-(3-Methylbutylsulfanylmethyl)-4-(2-methylpropylamino)-4-oxobutanoic acid
CID 9838933
2-(3-Methylbutanoylamino)-4-methylsulfanylbutanoic acid
CID 16777347
3-[[2-(Acetylsulfanylmethyl)-4-methylpentanoyl]amino]propanoic acid
CID 18984311
3-[(3-Acetylsulfanyl-3-methylbutanoyl)amino]propanoic acid
CID 19738559
2-(Acetylsulfanylmethyl)-4-(butylamino)-4-oxobutanoic acid
CID 20139463
(2S)-2-(3-methylbutanoylamino)-4-methylsulfanylbutanoic acid
CID 30050807
3-[[3-Methyl-2-(sulfanylmethyl)butanoyl]amino]propanoic acid
CID 53982523
4-Acetamido-3-methyl-3-methylsulfanylbutanoic acid
CID 59121453
2-[[1-[(2-Iodoacetyl)amino]-2-methylpropan-2-yl]disulfanyl]-3-methylbutanoic acid
CID 87642516
3-(3-Ethylsulfanylpropanoylamino)propanoic acid
CID 90711586
(2R)-2-(2-methylbutanoylamino)-4-methylsulfanylbutanoic acid
CID 104906295

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[(4-methylsulfanylbutanoylamino)methyl]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[(4-methylsulfanylbutanoylamino)methyl]butanoic acid (CID 90918671) is 4-methylsulfanyl-2-[(4-methylsulfanylbutanoylamino)methyl]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[(4-methylsulfanylbutanoylamino)methyl]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[(4-methylsulfanylbutanoylamino)methyl]butanoic acid is CSCCCC(=O)NCC(CCSC)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[(4-methylsulfanylbutanoylamino)methyl]butanoic acid?
The InChIKey is MNEFKDDNRCMHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S2/c1-16-6-3-4-10(13)12-8-9(11(14)15)5-7-17-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 4-methylsulfanyl-2-[(4-methylsulfanylbutanoylamino)methyl]butanoic acid?
4-methylsulfanyl-2-[(4-methylsulfanylbutanoylamino)methyl]butanoic acid has a molecular weight of 279.43 g/mol, XLogP of 1.70, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[(4-methylsulfanylbutanoylamino)methyl]butanoic acid is sourced from PubChem (CID 90918671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).