6-(methanesulfonamido)-2-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]hexanoic acid

C16H32N4O6S — CID 87564470

IUPAC6-(methanesulfonamido)-2-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]hexanoic acid
SMILESCNC(C)C(=O)NC(C(=O)NC(CCCCNS(C)(=O)=O)C(=O)O)C(C)C
InChIInChI=1S/C16H32N4O6S/c1-10(2)13(20-14(21)11(3)17-4)15(22)19-12(16(23)24)8-6-7-9-18-27(5,25)26/h10-13,17-18H,6-9H2,1-5H3,(H,19,22)(H,20,21)(H,23,24)
InChIKeyGDOLJEHTXANDFX-UHFFFAOYSA-N
MW408.52 g/mol
LogP-0.98
Rot. Bonds13

About 6-(methanesulfonamido)-2-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]hexanoic acid

6-(methanesulfonamido)-2-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]hexanoic acid (PubChem CID 87564470) has the molecular formula C16H32N4O6S and a molecular weight of 408.52 g/mol. Its IUPAC name is 6-(methanesulfonamido)-2-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-(methanesulfonamido)-2-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]hexanoic acid
PubChem CID87564470
Molecular FormulaC16H32N4O6S
Molecular Weight408.52 g/mol
Exact Mass408.20
IUPAC Name6-(methanesulfonamido)-2-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]hexanoic acid
SMILESCNC(C)C(=O)NC(C(=O)NC(CCCCNS(C)(=O)=O)C(=O)O)C(C)C
InChIInChI=1S/C16H32N4O6S/c1-10(2)13(20-14(21)11(3)17-4)15(22)19-12(16(23)24)8-6-7-9-18-27(5,25)26/h10-13,17-18H,6-9H2,1-5H3,(H,19,22)(H,20,21)(H,23,24)
InChIKeyGDOLJEHTXANDFX-UHFFFAOYSA-N
XLogP-0.98
TPSA153.70 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 5-0.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]hexanoic acid
CID 139904392
(2S)-4-hydroxy-2-[2-(methylamino)propanoylamino]butanoic acid
CID 107824746
(2R)-2-[2-(methylamino)propanoylamino]pentanoic acid
CID 107564986
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 122211018
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(methanesulfonamido)hexanoyl]amino]propanoate
CID 52941632
6-amino-2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]hexanoic acid
CID 22659668
(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]-N-[(2R)-1-[[(2S)-3-methylbutan-2-yl]amino]-1-oxobutan-2-yl]butanamide
CID 88912849
6-amino-2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]amino]hexanoic acid
CID 18232579
6-amino-2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]hexanoic acid
CID 18310631
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2,3-diaminobutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 11950296
2-[3-(methanesulfonamido)propylamino]-3-methylbutanoic acid
CID 106340207
N-(5-methylhexyl)methanesulfonamide
CID 58970685

Frequently Asked Questions

What is the IUPAC name of 6-(methanesulfonamido)-2-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]hexanoic acid?
The IUPAC name of 6-(methanesulfonamido)-2-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]hexanoic acid (CID 87564470) is 6-(methanesulfonamido)-2-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]hexanoic acid.
What is the SMILES notation for 6-(methanesulfonamido)-2-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]hexanoic acid?
The canonical SMILES for 6-(methanesulfonamido)-2-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]hexanoic acid is CNC(C)C(=O)NC(C(=O)NC(CCCCNS(C)(=O)=O)C(=O)O)C(C)C.
What is the InChIKey of 6-(methanesulfonamido)-2-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]hexanoic acid?
The InChIKey is GDOLJEHTXANDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O6S/c1-10(2)13(20-14(21)11(3)17-4)15(22)19-12(16(23)24)8-6-7-9-18-27(5,25)26/h10-13,17-18H,6-9H2,1-5H3,(H,19,22)(H,20,21)(H,23,24).
What are the key properties of 6-(methanesulfonamido)-2-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]hexanoic acid?
6-(methanesulfonamido)-2-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]hexanoic acid has a molecular weight of 408.52 g/mol, XLogP of -0.98, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methanesulfonamido)-2-[[3-methyl-2-[2-(methylamino)propanoylamino]butanoyl]amino]hexanoic acid is sourced from PubChem (CID 87564470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).