4-methoxy-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid

C16H21N3O7S — CID 120703077

IUPAC4-methoxy-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid
SMILESCOCCC(NC(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1)C(=O)O
InChIInChI=1S/C16H21N3O7S/c1-26-9-6-13(16(22)23)18-15(21)11-2-4-12(5-3-11)27(24,25)19-8-7-17-14(20)10-19/h2-5,13H,6-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)
InChIKeyGQRHFHCEAYODAZ-UHFFFAOYSA-N
MW399.43 g/mol
LogP-0.97
Rot. Bonds8

About 4-methoxy-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid

4-methoxy-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid (PubChem CID 120703077) has the molecular formula C16H21N3O7S and a molecular weight of 399.43 g/mol. Its IUPAC name is 4-methoxy-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid
PubChem CID120703077
Molecular FormulaC16H21N3O7S
Molecular Weight399.43 g/mol
Exact Mass399.11
IUPAC Name4-methoxy-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid
SMILESCOCCC(NC(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1)C(=O)O
InChIInChI=1S/C16H21N3O7S/c1-26-9-6-13(16(22)23)18-15(21)11-2-4-12(5-3-11)27(24,25)19-8-7-17-14(20)10-19/h2-5,13H,6-10H2,1H3,(H,17,20)(H,18,21)(H,22,23)
InChIKeyGQRHFHCEAYODAZ-UHFFFAOYSA-N
XLogP-0.97
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-methoxy-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid with MolForge

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Related Compounds

(2S)-3-methyl-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid
CID 119360362
2-[[4-(diethylsulfamoyl)benzoyl]amino]-4-methoxybutanoic acid
CID 120702262
N-[[3-(methoxymethyl)phenyl]methyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 55727586
methyl 2-[[3-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]-3-phenylpropanoate
CID 42946802
N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 55783602
N-(4-anilinophenyl)-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 31983039
2-[(4-fluorobenzoyl)amino]-4-methoxybutanoic acid
CID 62478213
N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 55778074
4-methoxy-2-[[2-(4-piperidin-1-ylsulfonylphenyl)acetyl]amino]butanoic acid
CID 120702439
4-(3-oxopiperazin-1-yl)sulfonyl-N-(2-phenylethyl)benzamide
CID 31883493
N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 55595743
4-methoxy-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoic acid
CID 120702004

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid?
The IUPAC name of 4-methoxy-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid (CID 120703077) is 4-methoxy-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid.
What is the SMILES notation for 4-methoxy-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid?
The canonical SMILES for 4-methoxy-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid is COCCC(NC(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1)C(=O)O.
What is the InChIKey of 4-methoxy-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid?
The InChIKey is GQRHFHCEAYODAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O7S/c1-26-9-6-13(16(22)23)18-15(21)11-2-4-12(5-3-11)27(24,25)19-8-7-17-14(20)10-19/h2-5,13H,6-10H2,1H3,(H,17,20)(H,18,21)(H,22,23).
What are the key properties of 4-methoxy-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid?
4-methoxy-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid has a molecular weight of 399.43 g/mol, XLogP of -0.97, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid is sourced from PubChem (CID 120703077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).