2-[cyclopropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid

C17H21N3O6S — CID 119202969

IUPAC2-[cyclopropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1)C1CC1
InChIInChI=1S/C17H21N3O6S/c1-11(17(23)24)20(13-4-5-13)16(22)12-2-6-14(7-3-12)27(25,26)19-9-8-18-15(21)10-19/h2-3,6-7,11,13H,4-5,8-10H2,1H3,(H,18,21)(H,23,24)
InChIKeyIUGGOBBNAFBGDB-UHFFFAOYSA-N
MW395.44 g/mol
LogP-0.12
Rot. Bonds6

About 2-[cyclopropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid

2-[cyclopropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid (PubChem CID 119202969) has the molecular formula C17H21N3O6S and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[cyclopropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid
PubChem CID119202969
Molecular FormulaC17H21N3O6S
Molecular Weight395.44 g/mol
Exact Mass395.12
IUPAC Name2-[cyclopropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1)C1CC1
InChIInChI=1S/C17H21N3O6S/c1-11(17(23)24)20(13-4-5-13)16(22)12-2-6-14(7-3-12)27(25,26)19-9-8-18-15(21)10-19/h2-3,6-7,11,13H,4-5,8-10H2,1H3,(H,18,21)(H,23,24)
InChIKeyIUGGOBBNAFBGDB-UHFFFAOYSA-N
XLogP-0.12
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-methylpropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]acetic acid
CID 119193093
(2S)-3-methyl-2-[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]butanoic acid
CID 119360362
2-methyl-2-[methyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid
CID 119200443
N-(1-aminopropan-2-yl)-N-methyl-4-(3-oxopiperazin-1-yl)sulfonylbenzamide;hydrochloride
CID 119583056
N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-3-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 55594894
N-(3-amino-4-methylpentyl)-N-methyl-4-(3-oxopiperazin-1-yl)sulfonylbenzamide
CID 119659139
2-[cyclopropyl-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid
CID 119202341
N-benzyl-4-(3-oxopiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide
CID 31868237
2-[cyclopropyl(pyridine-4-carbonyl)amino]propanoic acid
CID 119203438
4-[4-(3-methylpiperazine-1-carbonyl)phenyl]sulfonylpiperazin-2-one
CID 119578328
(2R,5S)-N,N-dimethyl-5-[[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]methyl]oxolane-2-carboxamide
CID 97256953
(2S,5S)-N,N-dimethyl-5-[[[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]methyl]oxolane-2-carboxamide
CID 97256952

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid (CID 119202969) is 2-[cyclopropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid is CC(C(=O)O)N(C(=O)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1)C1CC1.
What is the InChIKey of 2-[cyclopropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid?
The InChIKey is IUGGOBBNAFBGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6S/c1-11(17(23)24)20(13-4-5-13)16(22)12-2-6-14(7-3-12)27(25,26)19-9-8-18-15(21)10-19/h2-3,6-7,11,13H,4-5,8-10H2,1H3,(H,18,21)(H,23,24).
What are the key properties of 2-[cyclopropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid?
2-[cyclopropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid has a molecular weight of 395.44 g/mol, XLogP of -0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[4-(3-oxopiperazin-1-yl)sulfonylbenzoyl]amino]propanoic acid is sourced from PubChem (CID 119202969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).