5-(methoxycarbonylsulfamoylamino)-2-methylpentanoic acid

C8H16N2O6S — CID 114463049

IUPAC5-(methoxycarbonylsulfamoylamino)-2-methylpentanoic acid
SMILESCOC(=O)NS(=O)(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C8H16N2O6S/c1-6(7(11)12)4-3-5-9-17(14,15)10-8(13)16-2/h6,9H,3-5H2,1-2H3,(H,10,13)(H,11,12)
InChIKeyJQVKJWAHOWIIHP-UHFFFAOYSA-N
MW268.29 g/mol
LogP-0.32
Rot. Bonds7

About 5-(methoxycarbonylsulfamoylamino)-2-methylpentanoic acid

5-(methoxycarbonylsulfamoylamino)-2-methylpentanoic acid (PubChem CID 114463049) has the molecular formula C8H16N2O6S and a molecular weight of 268.29 g/mol. Its IUPAC name is 5-(methoxycarbonylsulfamoylamino)-2-methylpentanoic acid.

Molecular Properties

Compound Name5-(methoxycarbonylsulfamoylamino)-2-methylpentanoic acid
PubChem CID114463049
Molecular FormulaC8H16N2O6S
Molecular Weight268.29 g/mol
Exact Mass268.07
IUPAC Name5-(methoxycarbonylsulfamoylamino)-2-methylpentanoic acid
SMILESCOC(=O)NS(=O)(=O)NCCCC(C)C(=O)O
InChIInChI=1S/C8H16N2O6S/c1-6(7(11)12)4-3-5-9-17(14,15)10-8(13)16-2/h6,9H,3-5H2,1-2H3,(H,10,13)(H,11,12)
InChIKeyJQVKJWAHOWIIHP-UHFFFAOYSA-N
XLogP-0.32
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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
methyl N-(4-bromobutylsulfamoyl)carbamate
CID 106846716
methyl N-(5-chloropentylsulfamoyl)carbamate
CID 107322697
2-methyl-5-(2-propan-2-yloxyethylsulfonylamino)pentanoic acid
CID 104683008
methyl N-(2,2-dimethoxyethylsulfamoyl)carbamate
CID 114463719
4-(methoxycarbonylamino)-2-methylbutanoic acid
CID 80540364
methyl N-(2-aminopropylsulfamoyl)carbamate
CID 114464784
2-methyl-5-(methylamino)pentanoic acid
CID 59942755
5-(cyclohexylmethylsulfonylamino)-2-methylpentanoic acid
CID 104682974
methyl (2S)-2-(ethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylsulfamoylamino]hexanoate
CID 59028983
methyl N-(but-3-ynylsulfamoyl)carbamate
CID 114466093
5-[(2,5-dimethylthiophen-3-yl)sulfonylamino]-2-methylpentanoic acid
CID 104682966

Frequently Asked Questions

What is the IUPAC name of 5-(methoxycarbonylsulfamoylamino)-2-methylpentanoic acid?
The IUPAC name of 5-(methoxycarbonylsulfamoylamino)-2-methylpentanoic acid (CID 114463049) is 5-(methoxycarbonylsulfamoylamino)-2-methylpentanoic acid.
What is the SMILES notation for 5-(methoxycarbonylsulfamoylamino)-2-methylpentanoic acid?
The canonical SMILES for 5-(methoxycarbonylsulfamoylamino)-2-methylpentanoic acid is COC(=O)NS(=O)(=O)NCCCC(C)C(=O)O.
What is the InChIKey of 5-(methoxycarbonylsulfamoylamino)-2-methylpentanoic acid?
The InChIKey is JQVKJWAHOWIIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O6S/c1-6(7(11)12)4-3-5-9-17(14,15)10-8(13)16-2/h6,9H,3-5H2,1-2H3,(H,10,13)(H,11,12).
What are the key properties of 5-(methoxycarbonylsulfamoylamino)-2-methylpentanoic acid?
5-(methoxycarbonylsulfamoylamino)-2-methylpentanoic acid has a molecular weight of 268.29 g/mol, XLogP of -0.32, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxycarbonylsulfamoylamino)-2-methylpentanoic acid is sourced from PubChem (CID 114463049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).