2-[[2-[(1-carboxy-3-methylbutyl)sulfamoyl]phenyl]sulfonylamino]-4-methylpentanoic acid

C18H28N2O8S2 — CID 24761708

IUPAC2-[[2-[(1-carboxy-3-methylbutyl)sulfamoyl]phenyl]sulfonylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NS(=O)(=O)c1ccccc1S(=O)(=O)NC(CC(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C18H28N2O8S2/c1-11(2)9-13(17(21)22)19-29(25,26)15-7-5-6-8-16(15)30(27,28)20-14(18(23)24)10-12(3)4/h5-8,11-14,19-20H,9-10H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyGCTBLAXQLHDUDZ-UHFFFAOYSA-N
MW464.56 g/mol
LogP1.24
Rot. Bonds12

About 2-[[2-[(1-carboxy-3-methylbutyl)sulfamoyl]phenyl]sulfonylamino]-4-methylpentanoic acid

2-[[2-[(1-carboxy-3-methylbutyl)sulfamoyl]phenyl]sulfonylamino]-4-methylpentanoic acid (PubChem CID 24761708) has the molecular formula C18H28N2O8S2 and a molecular weight of 464.56 g/mol. Its IUPAC name is 2-[[2-[(1-carboxy-3-methylbutyl)sulfamoyl]phenyl]sulfonylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[(1-carboxy-3-methylbutyl)sulfamoyl]phenyl]sulfonylamino]-4-methylpentanoic acid
PubChem CID24761708
Molecular FormulaC18H28N2O8S2
Molecular Weight464.56 g/mol
Exact Mass464.13
IUPAC Name2-[[2-[(1-carboxy-3-methylbutyl)sulfamoyl]phenyl]sulfonylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NS(=O)(=O)c1ccccc1S(=O)(=O)NC(CC(C)C)C(=O)O)C(=O)O
InChIInChI=1S/C18H28N2O8S2/c1-11(2)9-13(17(21)22)19-29(25,26)15-7-5-6-8-16(15)30(27,28)20-14(18(23)24)10-12(3)4/h5-8,11-14,19-20H,9-10H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyGCTBLAXQLHDUDZ-UHFFFAOYSA-N
XLogP1.24
TPSA166.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(2-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 40608062
(2S)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid
CID 702569
2-[(3-chloro-2-methylphenyl)sulfonylamino]-4-methylpentanoic acid
CID 43361242
2-[(4-aminonaphthalen-1-yl)sulfonylamino]-4-methylpentanoic acid
CID 68798786
(2R)-2-(1-benzothiophen-3-ylsulfonylamino)-4-methylpentanoic acid
CID 120968771
(2R)-2-[(2,6-difluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 78975684
(2R)-2-[(2,5-dibromophenyl)sulfonylamino]-4-methylpentanoic acid
CID 28828956
(2S)-4-methyl-2-[(4-propan-2-ylphenyl)sulfonylamino]pentanoic acid
CID 61155878
(2R)-2-[(4-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 7061989
(2R)-2-[(4-bromo-2-chlorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 28828960
(2S)-2-[(2-chloro-4-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 61154149
2-[(4-fluoro-1H-indol-3-yl)sulfonylamino]-4-methylpentanoic acid
CID 122069969

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(1-carboxy-3-methylbutyl)sulfamoyl]phenyl]sulfonylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[(1-carboxy-3-methylbutyl)sulfamoyl]phenyl]sulfonylamino]-4-methylpentanoic acid (CID 24761708) is 2-[[2-[(1-carboxy-3-methylbutyl)sulfamoyl]phenyl]sulfonylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[(1-carboxy-3-methylbutyl)sulfamoyl]phenyl]sulfonylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[(1-carboxy-3-methylbutyl)sulfamoyl]phenyl]sulfonylamino]-4-methylpentanoic acid is CC(C)CC(NS(=O)(=O)c1ccccc1S(=O)(=O)NC(CC(C)C)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[(1-carboxy-3-methylbutyl)sulfamoyl]phenyl]sulfonylamino]-4-methylpentanoic acid?
The InChIKey is GCTBLAXQLHDUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O8S2/c1-11(2)9-13(17(21)22)19-29(25,26)15-7-5-6-8-16(15)30(27,28)20-14(18(23)24)10-12(3)4/h5-8,11-14,19-20H,9-10H2,1-4H3,(H,21,22)(H,23,24).
What are the key properties of 2-[[2-[(1-carboxy-3-methylbutyl)sulfamoyl]phenyl]sulfonylamino]-4-methylpentanoic acid?
2-[[2-[(1-carboxy-3-methylbutyl)sulfamoyl]phenyl]sulfonylamino]-4-methylpentanoic acid has a molecular weight of 464.56 g/mol, XLogP of 1.24, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(1-carboxy-3-methylbutyl)sulfamoyl]phenyl]sulfonylamino]-4-methylpentanoic acid is sourced from PubChem (CID 24761708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).