2-[[4-(2-carboxypyrrolidin-1-yl)sulfonylbenzoyl]amino]pentanedioic acid

C17H20N2O9S — CID 1716

IUPAC2-[[4-(2-carboxypyrrolidin-1-yl)sulfonylbenzoyl]amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)c1ccc(S(=O)(=O)N2CCCC2C(=O)O)cc1)C(=O)O
InChIInChI=1S/C17H20N2O9S/c20-14(21)8-7-12(16(23)24)18-15(22)10-3-5-11(6-4-10)29(27,28)19-9-1-2-13(19)17(25)26/h3-6,12-13H,1-2,7-9H2,(H,18,22)(H,20,21)(H,23,24)(H,25,26)
InChIKeyNDDOUBGQRWFVQM-UHFFFAOYSA-N
MW428.42 g/mol
LogP-0.03
Rot. Bonds9

About 2-[[4-(2-carboxypyrrolidin-1-yl)sulfonylbenzoyl]amino]pentanedioic acid

2-[[4-(2-carboxypyrrolidin-1-yl)sulfonylbenzoyl]amino]pentanedioic acid (PubChem CID 1716) has the molecular formula C17H20N2O9S and a molecular weight of 428.42 g/mol. Its IUPAC name is 2-[[4-(2-carboxypyrrolidin-1-yl)sulfonylbenzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-(2-carboxypyrrolidin-1-yl)sulfonylbenzoyl]amino]pentanedioic acid
PubChem CID1716
Molecular FormulaC17H20N2O9S
Molecular Weight428.42 g/mol
Exact Mass428.09
IUPAC Name2-[[4-(2-carboxypyrrolidin-1-yl)sulfonylbenzoyl]amino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)c1ccc(S(=O)(=O)N2CCCC2C(=O)O)cc1)C(=O)O
InChIInChI=1S/C17H20N2O9S/c20-14(21)8-7-12(16(23)24)18-15(22)10-3-5-11(6-4-10)29(27,28)19-9-1-2-13(19)17(25)26/h3-6,12-13H,1-2,7-9H2,(H,18,22)(H,20,21)(H,23,24)(H,25,26)
InChIKeyNDDOUBGQRWFVQM-UHFFFAOYSA-N
XLogP-0.03
TPSA178.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[4-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]hexanoic acid
CID 120614059
1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-2-carboxylic acid
CID 45307785
(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712
1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2765073
(2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 120615275
2-[(4-methylsulfanylbenzoyl)amino]pentanedioic acid
CID 60657122
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
1-(4-butan-2-ylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43237853
1-(4-phenylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 23381612
(2S)-3-amino-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 131965367
1-(4-propylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43237854
(2R)-1-(4-propylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 78923299

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-carboxypyrrolidin-1-yl)sulfonylbenzoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-(2-carboxypyrrolidin-1-yl)sulfonylbenzoyl]amino]pentanedioic acid (CID 1716) is 2-[[4-(2-carboxypyrrolidin-1-yl)sulfonylbenzoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-(2-carboxypyrrolidin-1-yl)sulfonylbenzoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-(2-carboxypyrrolidin-1-yl)sulfonylbenzoyl]amino]pentanedioic acid is O=C(O)CCC(NC(=O)c1ccc(S(=O)(=O)N2CCCC2C(=O)O)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(2-carboxypyrrolidin-1-yl)sulfonylbenzoyl]amino]pentanedioic acid?
The InChIKey is NDDOUBGQRWFVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O9S/c20-14(21)8-7-12(16(23)24)18-15(22)10-3-5-11(6-4-10)29(27,28)19-9-1-2-13(19)17(25)26/h3-6,12-13H,1-2,7-9H2,(H,18,22)(H,20,21)(H,23,24)(H,25,26).
What are the key properties of 2-[[4-(2-carboxypyrrolidin-1-yl)sulfonylbenzoyl]amino]pentanedioic acid?
2-[[4-(2-carboxypyrrolidin-1-yl)sulfonylbenzoyl]amino]pentanedioic acid has a molecular weight of 428.42 g/mol, XLogP of -0.03, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-carboxypyrrolidin-1-yl)sulfonylbenzoyl]amino]pentanedioic acid is sourced from PubChem (CID 1716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).