5-(1-cyanopropylsulfonylamino)-2-methylpentanoic acid

C10H18N2O4S — CID 104682866

IUPAC5-(1-cyanopropylsulfonylamino)-2-methylpentanoic acid
SMILESCCC(C#N)S(=O)(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C10H18N2O4S/c1-3-9(7-11)17(15,16)12-6-4-5-8(2)10(13)14/h8-9,12H,3-6H2,1-2H3,(H,13,14)
InChIKeyKCMSEABFCWFLIZ-UHFFFAOYSA-N
MW262.33 g/mol
LogP0.71
Rot. Bonds8

About 5-(1-cyanopropylsulfonylamino)-2-methylpentanoic acid

5-(1-cyanopropylsulfonylamino)-2-methylpentanoic acid (PubChem CID 104682866) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is 5-(1-cyanopropylsulfonylamino)-2-methylpentanoic acid.

Molecular Properties

Compound Name5-(1-cyanopropylsulfonylamino)-2-methylpentanoic acid
PubChem CID104682866
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC Name5-(1-cyanopropylsulfonylamino)-2-methylpentanoic acid
SMILESCCC(C#N)S(=O)(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C10H18N2O4S/c1-3-9(7-11)17(15,16)12-6-4-5-8(2)10(13)14/h8-9,12H,3-6H2,1-2H3,(H,13,14)
InChIKeyKCMSEABFCWFLIZ-UHFFFAOYSA-N
XLogP0.71
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 50.71
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

5-(ethylsulfamoylamino)-2-methylpentanoic acid
CID 114807097
1-cyano-N-(3-methylsulfanylbutyl)propane-1-sulfonamide
CID 115766863
2-[2-(1-cyanopropylsulfonylamino)ethoxy]acetic acid
CID 79457178
(2R)-2-(1-cyanopropylsulfonylamino)-4-hydroxybutanoic acid
CID 107824113
1-cyano-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propane-1-sulfonamide
CID 112705161
(2R)-5-amino-2-(1-cyanopropylsulfonylamino)-5-oxopentanoic acid
CID 107830169
5-[[4-(cyanomethyl)phenyl]sulfonylamino]-2-methylpentanoic acid
CID 104682880
5-(methoxycarbonylsulfamoylamino)-2-methylpentanoic acid
CID 114463049
4-(1-cyanopropylsulfonylamino)-3-hydroxy-3-methylbutanoic acid
CID 66002550
2-methyl-5-(methylamino)pentanoic acid
CID 59942755
5-(cyclohexylmethylsulfonylamino)-2-methylpentanoic acid
CID 104682974
2-methyl-5-(2-propan-2-yloxyethylsulfonylamino)pentanoic acid
CID 104683008

Frequently Asked Questions

What is the IUPAC name of 5-(1-cyanopropylsulfonylamino)-2-methylpentanoic acid?
The IUPAC name of 5-(1-cyanopropylsulfonylamino)-2-methylpentanoic acid (CID 104682866) is 5-(1-cyanopropylsulfonylamino)-2-methylpentanoic acid.
What is the SMILES notation for 5-(1-cyanopropylsulfonylamino)-2-methylpentanoic acid?
The canonical SMILES for 5-(1-cyanopropylsulfonylamino)-2-methylpentanoic acid is CCC(C#N)S(=O)(=O)NCCCC(C)C(=O)O.
What is the InChIKey of 5-(1-cyanopropylsulfonylamino)-2-methylpentanoic acid?
The InChIKey is KCMSEABFCWFLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4S/c1-3-9(7-11)17(15,16)12-6-4-5-8(2)10(13)14/h8-9,12H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 5-(1-cyanopropylsulfonylamino)-2-methylpentanoic acid?
5-(1-cyanopropylsulfonylamino)-2-methylpentanoic acid has a molecular weight of 262.33 g/mol, XLogP of 0.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-cyanopropylsulfonylamino)-2-methylpentanoic acid is sourced from PubChem (CID 104682866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).