4-methyl-4-(5-methylsulfanylpentylcarbamoylamino)pentanoic acid

C13H26N2O3S — CID 114128566

IUPAC4-methyl-4-(5-methylsulfanylpentylcarbamoylamino)pentanoic acid
SMILESCSCCCCCNC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C13H26N2O3S/c1-13(2,8-7-11(16)17)15-12(18)14-9-5-4-6-10-19-3/h4-10H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyFZLZDXWQIVYRDY-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.46
Rot. Bonds10

About 4-methyl-4-(5-methylsulfanylpentylcarbamoylamino)pentanoic acid

4-methyl-4-(5-methylsulfanylpentylcarbamoylamino)pentanoic acid (PubChem CID 114128566) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is 4-methyl-4-(5-methylsulfanylpentylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-(5-methylsulfanylpentylcarbamoylamino)pentanoic acid
PubChem CID114128566
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC Name4-methyl-4-(5-methylsulfanylpentylcarbamoylamino)pentanoic acid
SMILESCSCCCCCNC(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C13H26N2O3S/c1-13(2,8-7-11(16)17)15-12(18)14-9-5-4-6-10-19-3/h4-10H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyFZLZDXWQIVYRDY-UHFFFAOYSA-N
XLogP2.46
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-4-(propylcarbamoylamino)pentanoic acid
CID 62043521
4-methyl-4-(pent-4-ynylcarbamoylamino)pentanoic acid
CID 106222819
7-(2-methylsulfanylethylcarbamoylamino)heptanoic acid
CID 63959937
4-[3-(cyclopropylamino)propylcarbamoylamino]-4-methylpentanoic acid
CID 62050385
4-[(4-ethoxy-4-oxobutyl)carbamoylamino]-4-methylpentanoic acid
CID 64576045
1-tert-butyl-3-(3-methylsulfanylpropyl)urea
CID 115693455
ethane;1-(2-methyl-3-oxobutan-2-yl)-3-[2-(5-methylsulfanylpentylamino)ethyl]urea
CID 142314195
4-(2-carbamoyloxyethylcarbamoylamino)-4-methylpentanoic acid
CID 83204394
(2R)-2-(4-methylsulfanylbutylcarbamoylamino)hexanedioic acid
CID 107841137
4-(2-methylbutan-2-ylcarbamoylamino)butanoic acid
CID 61186754
2-methyl-2-(3-methylsulfanylpropylcarbamoylamino)butanoic acid
CID 79801622
4-methyl-4-(2,4,4-trimethylpentan-2-ylcarbamoylamino)pentanoic acid
CID 62049861

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(5-methylsulfanylpentylcarbamoylamino)pentanoic acid?
The IUPAC name of 4-methyl-4-(5-methylsulfanylpentylcarbamoylamino)pentanoic acid (CID 114128566) is 4-methyl-4-(5-methylsulfanylpentylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 4-methyl-4-(5-methylsulfanylpentylcarbamoylamino)pentanoic acid?
The canonical SMILES for 4-methyl-4-(5-methylsulfanylpentylcarbamoylamino)pentanoic acid is CSCCCCCNC(=O)NC(C)(C)CCC(=O)O.
What is the InChIKey of 4-methyl-4-(5-methylsulfanylpentylcarbamoylamino)pentanoic acid?
The InChIKey is FZLZDXWQIVYRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-13(2,8-7-11(16)17)15-12(18)14-9-5-4-6-10-19-3/h4-10H2,1-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 4-methyl-4-(5-methylsulfanylpentylcarbamoylamino)pentanoic acid?
4-methyl-4-(5-methylsulfanylpentylcarbamoylamino)pentanoic acid has a molecular weight of 290.43 g/mol, XLogP of 2.46, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(5-methylsulfanylpentylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 114128566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).