5-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]pentanoic acid

C19H30N2O5S — CID 119234331

IUPAC5-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]pentanoic acid
SMILESCc1c(C)c(C)c(S(=O)(=O)NCCC(=O)NCCCCC(=O)O)c(C)c1C
InChIInChI=1S/C19H30N2O5S/c1-12-13(2)15(4)19(16(5)14(12)3)27(25,26)21-11-9-17(22)20-10-7-6-8-18(23)24/h21H,6-11H2,1-5H3,(H,20,22)(H,23,24)
InChIKeyWLLNVBWHLUKHAQ-UHFFFAOYSA-N
MW398.53 g/mol
LogP2.27
Rot. Bonds10

About 5-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]pentanoic acid

5-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]pentanoic acid (PubChem CID 119234331) has the molecular formula C19H30N2O5S and a molecular weight of 398.53 g/mol. Its IUPAC name is 5-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]pentanoic acid.

Molecular Properties

Compound Name5-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]pentanoic acid
PubChem CID119234331
Molecular FormulaC19H30N2O5S
Molecular Weight398.53 g/mol
Exact Mass398.19
IUPAC Name5-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]pentanoic acid
SMILESCc1c(C)c(C)c(S(=O)(=O)NCCC(=O)NCCCCC(=O)O)c(C)c1C
InChIInChI=1S/C19H30N2O5S/c1-12-13(2)15(4)19(16(5)14(12)3)27(25,26)21-11-9-17(22)20-10-7-6-8-18(23)24/h21H,6-11H2,1-5H3,(H,20,22)(H,23,24)
InChIKeyWLLNVBWHLUKHAQ-UHFFFAOYSA-N
XLogP2.27
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]propanoic acid
CID 119176966
4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]butanoic acid
CID 43091508
4-[methyl-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoyl]amino]butanoic acid
CID 119172738
4-[3-[(2,6-dichlorophenyl)sulfonylamino]propanoylamino]butanoic acid
CID 119352507
4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid
CID 2437240
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563
2-[methyl-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoyl]amino]acetic acid
CID 119171880
12-(4-carboxybutanoylamino)dodecanoic acid
CID 141106762
azane;6-[6-(5-carboxypentanoylamino)hexylamino]-6-oxohexanoic acid
CID 170853910
3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)propanamide
CID 51162022
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanamide;hydrochloride
CID 120948480

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]pentanoic acid?
The IUPAC name of 5-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]pentanoic acid (CID 119234331) is 5-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]pentanoic acid.
What is the SMILES notation for 5-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]pentanoic acid?
The canonical SMILES for 5-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]pentanoic acid is Cc1c(C)c(C)c(S(=O)(=O)NCCC(=O)NCCCCC(=O)O)c(C)c1C.
What is the InChIKey of 5-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]pentanoic acid?
The InChIKey is WLLNVBWHLUKHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O5S/c1-12-13(2)15(4)19(16(5)14(12)3)27(25,26)21-11-9-17(22)20-10-7-6-8-18(23)24/h21H,6-11H2,1-5H3,(H,20,22)(H,23,24).
What are the key properties of 5-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]pentanoic acid?
5-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]pentanoic acid has a molecular weight of 398.53 g/mol, XLogP of 2.27, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]pentanoic acid is sourced from PubChem (CID 119234331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).