2-methyl-6-(3-sulfamoylpropylcarbamoylamino)heptanoic acid

C12H25N3O5S — CID 65287573

IUPAC2-methyl-6-(3-sulfamoylpropylcarbamoylamino)heptanoic acid
SMILESCC(CCCC(C)C(=O)O)NC(=O)NCCCS(N)(=O)=O
InChIInChI=1S/C12H25N3O5S/c1-9(11(16)17)5-3-6-10(2)15-12(18)14-7-4-8-21(13,19)20/h9-10H,3-8H2,1-2H3,(H,16,17)(H2,13,19,20)(H2,14,15,18)
InChIKeyDLRCWPQHKBMPCV-UHFFFAOYSA-N
MW323.42 g/mol
LogP0.24
Rot. Bonds10

About 2-methyl-6-(3-sulfamoylpropylcarbamoylamino)heptanoic acid

2-methyl-6-(3-sulfamoylpropylcarbamoylamino)heptanoic acid (PubChem CID 65287573) has the molecular formula C12H25N3O5S and a molecular weight of 323.42 g/mol. Its IUPAC name is 2-methyl-6-(3-sulfamoylpropylcarbamoylamino)heptanoic acid.

Molecular Properties

Compound Name2-methyl-6-(3-sulfamoylpropylcarbamoylamino)heptanoic acid
PubChem CID65287573
Molecular FormulaC12H25N3O5S
Molecular Weight323.42 g/mol
Exact Mass323.15
IUPAC Name2-methyl-6-(3-sulfamoylpropylcarbamoylamino)heptanoic acid
SMILESCC(CCCC(C)C(=O)O)NC(=O)NCCCS(N)(=O)=O
InChIInChI=1S/C12H25N3O5S/c1-9(11(16)17)5-3-6-10(2)15-12(18)14-7-4-8-21(13,19)20/h9-10H,3-8H2,1-2H3,(H,16,17)(H2,13,19,20)(H2,14,15,18)
InChIKeyDLRCWPQHKBMPCV-UHFFFAOYSA-N
XLogP0.24
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-(3-sulfamoylpropylcarbamoylamino)pentanoic acid
CID 113441245
5-(3-sulfamoylpropylcarbamoylamino)hexanoic acid
CID 82848425
2-methyl-6-(2-sulfamoylethylamino)heptanoic acid
CID 114385392
(2S,3R)-3-hydroxy-2-(3-sulfamoylpropylcarbamoylamino)butanoic acid
CID 104966135
2-methyl-5-(propan-2-ylcarbamoylamino)pentanoic acid
CID 104682853
3-methyl-5-oxo-5-(3-sulfamoylpropylcarbamoylamino)pentanoic acid
CID 62965170
2-methyl-6-(2-prop-2-ynylsulfanylethylcarbamoylamino)heptanoic acid
CID 106431110
(2S)-4-hydroxy-2-(2-sulfamoylethylcarbamoylamino)butanoic acid
CID 107826259
2-methyl-4-(4-methylpentan-2-ylcarbamoylamino)butanoic acid
CID 80540549
2-methoxy-3-(3-sulfamoylpropylcarbamoylamino)propanoic acid
CID 106110030
6-(3,3-dimethylbutan-2-ylcarbamoylamino)-2-methylheptanoic acid
CID 104829393
2-(3-ethylsulfonylpropylcarbamoylamino)pentanoic acid
CID 65093773

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(3-sulfamoylpropylcarbamoylamino)heptanoic acid?
The IUPAC name of 2-methyl-6-(3-sulfamoylpropylcarbamoylamino)heptanoic acid (CID 65287573) is 2-methyl-6-(3-sulfamoylpropylcarbamoylamino)heptanoic acid.
What is the SMILES notation for 2-methyl-6-(3-sulfamoylpropylcarbamoylamino)heptanoic acid?
The canonical SMILES for 2-methyl-6-(3-sulfamoylpropylcarbamoylamino)heptanoic acid is CC(CCCC(C)C(=O)O)NC(=O)NCCCS(N)(=O)=O.
What is the InChIKey of 2-methyl-6-(3-sulfamoylpropylcarbamoylamino)heptanoic acid?
The InChIKey is DLRCWPQHKBMPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O5S/c1-9(11(16)17)5-3-6-10(2)15-12(18)14-7-4-8-21(13,19)20/h9-10H,3-8H2,1-2H3,(H,16,17)(H2,13,19,20)(H2,14,15,18).
What are the key properties of 2-methyl-6-(3-sulfamoylpropylcarbamoylamino)heptanoic acid?
2-methyl-6-(3-sulfamoylpropylcarbamoylamino)heptanoic acid has a molecular weight of 323.42 g/mol, XLogP of 0.24, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(3-sulfamoylpropylcarbamoylamino)heptanoic acid is sourced from PubChem (CID 65287573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).