(2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

C17H24N2O5S — CID 70359381

IUPAC(2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCCC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C17H24N2O5S/c1-3-12(2)15(16(20)19-11-7-10-14(19)17(21)22)18-25(23,24)13-8-5-4-6-9-13/h4-6,8-9,12,14-15,18H,3,7,10-11H2,1-2H3,(H,21,22)/t12?,14-,15-/m0/s1
InChIKeyANWHFGODDAWEBA-ZRNAQANOSA-N
MW368.46 g/mol
LogP1.46
Rot. Bonds7

About (2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 70359381) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID70359381
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name(2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCCC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C17H24N2O5S/c1-3-12(2)15(16(20)19-11-7-10-14(19)17(21)22)18-25(23,24)13-8-5-4-6-9-13/h4-6,8-9,12,14-15,18H,3,7,10-11H2,1-2H3,(H,21,22)/t12?,14-,15-/m0/s1
InChIKeyANWHFGODDAWEBA-ZRNAQANOSA-N
XLogP1.46
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(2R,3R)-2-(benzenesulfonamido)-3-methylpentanoyl]-N-(4-carbamimidoylbenzoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 174657092
benzyl (2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 14858848
(2S)-1-[4-(butan-2-ylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 45339369
1-[2-(carbamoylamino)-3-methylpentanoyl]piperidine-2-carboxylic acid
CID 43171082
(2S)-1-[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 15511159
1-[2-[(4-chlorophenyl)sulfonylamino]propanoyl]piperidine-2-carboxylic acid
CID 119176050
(2R)-1-[(2S,3S)-3-methyl-2-[(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid
CID 7097372
benzyl (2S)-1-[(2R)-2-(benzenesulfonamido)-4-methylpentanoyl]pyrrolidine-2-carboxylate
CID 141451929
(2R)-1-[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 145458956
1-[(2R)-3-phenyl-2-(propan-2-ylsulfamoylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 67652168
(2S)-1-(2-benzamido-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 135315648
(2S)-1-[(2S)-2-benzamido-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 126678475

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 70359381) is (2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylpentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylpentanoyl]pyrrolidine-2-carboxylic acid is CCC(C)[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ANWHFGODDAWEBA-ZRNAQANOSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-3-12(2)15(16(20)19-11-7-10-14(19)17(21)22)18-25(23,24)13-8-5-4-6-9-13/h4-6,8-9,12,14-15,18H,3,7,10-11H2,1-2H3,(H,21,22)/t12?,14-,15-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylpentanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylpentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 368.46 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-(benzenesulfonamido)-3-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70359381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).