4-[methyl-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoyl]amino]butanoic acid

C19H30N2O5S — CID 119172738

IUPAC4-[methyl-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoyl]amino]butanoic acid
SMILESCc1c(C)c(C)c(S(=O)(=O)NCCC(=O)N(C)CCCC(=O)O)c(C)c1C
InChIInChI=1S/C19H30N2O5S/c1-12-13(2)15(4)19(16(5)14(12)3)27(25,26)20-10-9-17(22)21(6)11-7-8-18(23)24/h20H,7-11H2,1-6H3,(H,23,24)
InChIKeyFHGSANPZHUKDDU-UHFFFAOYSA-N
MW398.53 g/mol
LogP2.22
Rot. Bonds9

About 4-[methyl-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoyl]amino]butanoic acid

4-[methyl-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoyl]amino]butanoic acid (PubChem CID 119172738) has the molecular formula C19H30N2O5S and a molecular weight of 398.53 g/mol. Its IUPAC name is 4-[methyl-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoyl]amino]butanoic acid
PubChem CID119172738
Molecular FormulaC19H30N2O5S
Molecular Weight398.53 g/mol
Exact Mass398.19
IUPAC Name4-[methyl-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoyl]amino]butanoic acid
SMILESCc1c(C)c(C)c(S(=O)(=O)NCCC(=O)N(C)CCCC(=O)O)c(C)c1C
InChIInChI=1S/C19H30N2O5S/c1-12-13(2)15(4)19(16(5)14(12)3)27(25,26)20-10-9-17(22)21(6)11-7-8-18(23)24/h20H,7-11H2,1-6H3,(H,23,24)
InChIKeyFHGSANPZHUKDDU-UHFFFAOYSA-N
XLogP2.22
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoyl]amino]acetic acid
CID 119171880
4-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]butanoic acid
CID 43091508
5-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]pentanoic acid
CID 119234331
3-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoylamino]propanoic acid
CID 119176966
4-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid
CID 2437240
N-[3-(dimethylamino)propyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 2804483
N-methyl-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]-N-pyrrolidin-3-ylpropanamide
CID 119554581
N-[(2-methoxyphenyl)methyl]-N-methyl-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanamide
CID 55347838
N-methyl-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]propanamide
CID 56509966
4-[methyl-(2,3,4,5,6-pentamethylbenzoyl)amino]butanoic acid
CID 43092358
3-[methyl-[3-(naphthalen-2-ylsulfonylamino)propanoyl]amino]propanoic acid
CID 119232709
2-[3-[(2,6-dichlorophenyl)sulfonylamino]propanoyl-methylamino]acetic acid
CID 119346190

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoyl]amino]butanoic acid (CID 119172738) is 4-[methyl-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoyl]amino]butanoic acid is Cc1c(C)c(C)c(S(=O)(=O)NCCC(=O)N(C)CCCC(=O)O)c(C)c1C.
What is the InChIKey of 4-[methyl-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoyl]amino]butanoic acid?
The InChIKey is FHGSANPZHUKDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O5S/c1-12-13(2)15(4)19(16(5)14(12)3)27(25,26)20-10-9-17(22)21(6)11-7-8-18(23)24/h20H,7-11H2,1-6H3,(H,23,24).
What are the key properties of 4-[methyl-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoyl]amino]butanoic acid?
4-[methyl-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoyl]amino]butanoic acid has a molecular weight of 398.53 g/mol, XLogP of 2.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanoyl]amino]butanoic acid is sourced from PubChem (CID 119172738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).