6-[[4-propan-2-yl-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid

C18H27N3O7S — CID 146221367

IUPAC6-[[4-propan-2-yl-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid
SMILESCC(C)c1cc(C(=O)NCCCCCC(=O)O)nc(C(=O)NCCS(=O)(=O)O)c1
InChIInChI=1S/C18H27N3O7S/c1-12(2)13-10-14(17(24)19-7-5-3-4-6-16(22)23)21-15(11-13)18(25)20-8-9-29(26,27)28/h10-12H,3-9H2,1-2H3,(H,19,24)(H,20,25)(H,22,23)(H,26,27,28)
InChIKeyOOSHVYYPRYRIGH-UHFFFAOYSA-N
MW429.50 g/mol
LogP1.20
Rot. Bonds12

About 6-[[4-propan-2-yl-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid

6-[[4-propan-2-yl-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid (PubChem CID 146221367) has the molecular formula C18H27N3O7S and a molecular weight of 429.50 g/mol. Its IUPAC name is 6-[[4-propan-2-yl-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[4-propan-2-yl-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid
PubChem CID146221367
Molecular FormulaC18H27N3O7S
Molecular Weight429.50 g/mol
Exact Mass429.16
IUPAC Name6-[[4-propan-2-yl-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid
SMILESCC(C)c1cc(C(=O)NCCCCCC(=O)O)nc(C(=O)NCCS(=O)(=O)O)c1
InChIInChI=1S/C18H27N3O7S/c1-12(2)13-10-14(17(24)19-7-5-3-4-6-16(22)23)21-15(11-13)18(25)20-8-9-29(26,27)28/h10-12H,3-9H2,1-2H3,(H,19,24)(H,20,25)(H,22,23)(H,26,27,28)
InChIKeyOOSHVYYPRYRIGH-UHFFFAOYSA-N
XLogP1.20
TPSA162.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[4-propan-2-yl-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]ethanesulfonic acid
CID 154601752
6-[[4-bromo-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid
CID 121285196
2-[[6-[[[6-[[1-[4,6-bis(4-methylpiperidin-1-yl)-1,3,5-triazin-2-yl]piperidin-4-yl]amino]-6-oxohexyl]amino]methyl]-4-propan-2-ylpyridine-2-carbonyl]amino]ethanesulfonic acid
CID 87066334
8-[(2-hydroxy-4-propan-2-ylbenzoyl)amino]octanoic acid
CID 44538835
7-[(2-methyl-1,3-thiazole-4-carbonyl)amino]heptanoic acid
CID 65199802
6-[[2-(methanesulfonamido)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
CID 39182547
7-[(3-propan-2-yl-1,2-oxazole-5-carbonyl)amino]heptanoic acid
CID 119227538
8-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]octanoic acid
CID 120535642
6-[[3,5-bis(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic acid
CID 71378278
6-methyl-4-propan-2-yl-N-propylpyridine-2-carboxamide
CID 142843630
5-[(2-methyl-1,3-thiazole-4-carbonyl)amino]pentanoic acid
CID 65199563
6-[(2-tert-butyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid
CID 119220220

Frequently Asked Questions

What is the IUPAC name of 6-[[4-propan-2-yl-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid?
The IUPAC name of 6-[[4-propan-2-yl-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid (CID 146221367) is 6-[[4-propan-2-yl-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[4-propan-2-yl-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid?
The canonical SMILES for 6-[[4-propan-2-yl-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid is CC(C)c1cc(C(=O)NCCCCCC(=O)O)nc(C(=O)NCCS(=O)(=O)O)c1.
What is the InChIKey of 6-[[4-propan-2-yl-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid?
The InChIKey is OOSHVYYPRYRIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O7S/c1-12(2)13-10-14(17(24)19-7-5-3-4-6-16(22)23)21-15(11-13)18(25)20-8-9-29(26,27)28/h10-12H,3-9H2,1-2H3,(H,19,24)(H,20,25)(H,22,23)(H,26,27,28).
What are the key properties of 6-[[4-propan-2-yl-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid?
6-[[4-propan-2-yl-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid has a molecular weight of 429.50 g/mol, XLogP of 1.20, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-propan-2-yl-6-(2-sulfoethylcarbamoyl)pyridine-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 146221367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).