4-methoxy-2-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]butanoic acid

C18H26N2O6S — CID 120702439

IUPAC4-methoxy-2-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]butanoic acid
SMILESCOCCC(NC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C18H26N2O6S/c1-26-12-9-16(18(22)23)19-17(21)13-14-5-7-15(8-6-14)27(24,25)20-10-3-2-4-11-20/h5-8,16H,2-4,9-13H2,1H3,(H,19,21)(H,22,23)
InChIKeyZKNLYJNEXWVPQL-UHFFFAOYSA-N
MW398.48 g/mol
LogP1.01
Rot. Bonds9

About 4-methoxy-2-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]butanoic acid

4-methoxy-2-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]butanoic acid (PubChem CID 120702439) has the molecular formula C18H26N2O6S and a molecular weight of 398.48 g/mol. Its IUPAC name is 4-methoxy-2-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]butanoic acid
PubChem CID120702439
Molecular FormulaC18H26N2O6S
Molecular Weight398.48 g/mol
Exact Mass398.15
IUPAC Name4-methoxy-2-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]butanoic acid
SMILESCOCCC(NC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)O
InChIInChI=1S/C18H26N2O6S/c1-26-12-9-16(18(22)23)19-17(21)13-14-5-7-15(8-6-14)27(24,25)20-10-3-2-4-11-20/h5-8,16H,2-4,9-13H2,1H3,(H,19,21)(H,22,23)
InChIKeyZKNLYJNEXWVPQL-UHFFFAOYSA-N
XLogP1.01
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methoxyethyl)-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 9399959
methyl (2R)-4-methyl-2-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]pentanoate
CID 9404670
2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-4-methoxybutanoic acid
CID 120703129
N-[(2R,4S)-4-hydroxypentan-2-yl]-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 97350505
(2R)-4-methyl-2-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]pentanoic acid
CID 119363512
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 51727990
N-[3-[(2-methoxyacetyl)amino]phenyl]-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 55566421
4-methoxy-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid
CID 120703077
N-[2-(methylamino)propyl]-2-(4-piperidin-1-ylsulfonylphenyl)acetamide;hydrochloride
CID 120832248
N-[[4-(difluoromethoxy)phenyl]methyl]-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 134029023
N-(3-methoxypropyl)-2-[4-[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]piperazin-1-yl]acetamide
CID 55427135
2-(4-hydroxyphenyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 78806095

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]butanoic acid?
The IUPAC name of 4-methoxy-2-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]butanoic acid (CID 120702439) is 4-methoxy-2-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-methoxy-2-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]butanoic acid?
The canonical SMILES for 4-methoxy-2-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]butanoic acid is COCCC(NC(=O)Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)O.
What is the InChIKey of 4-methoxy-2-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]butanoic acid?
The InChIKey is ZKNLYJNEXWVPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O6S/c1-26-12-9-16(18(22)23)19-17(21)13-14-5-7-15(8-6-14)27(24,25)20-10-3-2-4-11-20/h5-8,16H,2-4,9-13H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 4-methoxy-2-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]butanoic acid?
4-methoxy-2-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]butanoic acid has a molecular weight of 398.48 g/mol, XLogP of 1.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]butanoic acid is sourced from PubChem (CID 120702439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).