(3S)-1-[(2R,3S)-2-(methanesulfonamido)-3-methylpentanoyl]pyrrolidine-3-carboxylic acid

C12H22N2O5S — CID 125148595

IUPAC(3S)-1-[(2R,3S)-2-(methanesulfonamido)-3-methylpentanoyl]pyrrolidine-3-carboxylic acid
SMILESCC[C@H](C)[C@@H](NS(C)(=O)=O)C(=O)N1CC[C@H](C(=O)O)C1
InChIInChI=1S/C12H22N2O5S/c1-4-8(2)10(13-20(3,18)19)11(15)14-6-5-9(7-14)12(16)17/h8-10,13H,4-7H2,1-3H3,(H,16,17)/t8-,9-,10+/m0/s1
InChIKeyLPIGGZVOKFGJOX-LPEHRKFASA-N
MW306.38 g/mol
LogP-0.12
Rot. Bonds6

About (3S)-1-[(2R,3S)-2-(methanesulfonamido)-3-methylpentanoyl]pyrrolidine-3-carboxylic acid

(3S)-1-[(2R,3S)-2-(methanesulfonamido)-3-methylpentanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 125148595) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is (3S)-1-[(2R,3S)-2-(methanesulfonamido)-3-methylpentanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(2R,3S)-2-(methanesulfonamido)-3-methylpentanoyl]pyrrolidine-3-carboxylic acid
PubChem CID125148595
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name(3S)-1-[(2R,3S)-2-(methanesulfonamido)-3-methylpentanoyl]pyrrolidine-3-carboxylic acid
SMILESCC[C@H](C)[C@@H](NS(C)(=O)=O)C(=O)N1CC[C@H](C(=O)O)C1
InChIInChI=1S/C12H22N2O5S/c1-4-8(2)10(13-20(3,18)19)11(15)14-6-5-9(7-14)12(16)17/h8-10,13H,4-7H2,1-3H3,(H,16,17)/t8-,9-,10+/m0/s1
InChIKeyLPIGGZVOKFGJOX-LPEHRKFASA-N
XLogP-0.12
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dimethylpentanoyl)piperidine-3-carboxylic acid
CID 120512637
1-[2-(carbamoylamino)-3-methylbutanoyl]pyrrolidine-3-carboxylic acid
CID 55151360
1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-3-carboxylic acid
CID 61157542
(3S)-1-(2-methylbutanoyl)piperidine-3-carboxylic acid
CID 81120837
1-[(2R)-2-aminopentanoyl]pyrrolidine-3-carboxylic acid
CID 103848580
(2S,3S)-3-methyl-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]pentanoic acid
CID 40872638
(2S)-3-methyl-2-[[1-[(2R,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid
CID 92507036
(2S,3S)-3-hydroxy-2-[[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]butanoic acid
CID 40872640
1-(2,2-difluoroacetyl)pyrrolidine-3-carboxylic acid
CID 103840976
(3R)-1-[(2R)-2-cycloheptyloxypropanoyl]pyrrolidine-3-carboxylic acid
CID 124689424
(3S)-1-[(2R)-2-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 124689535
1-[1-[(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 40872404

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2R,3S)-2-(methanesulfonamido)-3-methylpentanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(2R,3S)-2-(methanesulfonamido)-3-methylpentanoyl]pyrrolidine-3-carboxylic acid (CID 125148595) is (3S)-1-[(2R,3S)-2-(methanesulfonamido)-3-methylpentanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(2R,3S)-2-(methanesulfonamido)-3-methylpentanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(2R,3S)-2-(methanesulfonamido)-3-methylpentanoyl]pyrrolidine-3-carboxylic acid is CC[C@H](C)[C@@H](NS(C)(=O)=O)C(=O)N1CC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-[(2R,3S)-2-(methanesulfonamido)-3-methylpentanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is LPIGGZVOKFGJOX-LPEHRKFASA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-4-8(2)10(13-20(3,18)19)11(15)14-6-5-9(7-14)12(16)17/h8-10,13H,4-7H2,1-3H3,(H,16,17)/t8-,9-,10+/m0/s1.
What are the key properties of (3S)-1-[(2R,3S)-2-(methanesulfonamido)-3-methylpentanoyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[(2R,3S)-2-(methanesulfonamido)-3-methylpentanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 306.38 g/mol, XLogP of -0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2R,3S)-2-(methanesulfonamido)-3-methylpentanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125148595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).