(2R)-2-[[[(2S)-1-(2-amino-2-oxoethyl)sulfanyl-4-methylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid

C14H27N3O3S — CID 57308203

IUPAC(2R)-2-[[[(2S)-1-(2-amino-2-oxoethyl)sulfanyl-4-methylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)C[C@@H](CSCC(N)=O)NC[C@H]1CCCN1C(=O)O
InChIInChI=1S/C14H27N3O3S/c1-10(2)6-11(8-21-9-13(15)18)16-7-12-4-3-5-17(12)14(19)20/h10-12,16H,3-9H2,1-2H3,(H2,15,18)(H,19,20)/t11-,12+/m0/s1
InChIKeyAIEBFDCZWPWNTR-NWDGAFQWSA-N
MW317.46 g/mol
LogP1.35
Rot. Bonds9

About (2R)-2-[[[(2S)-1-(2-amino-2-oxoethyl)sulfanyl-4-methylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid

(2R)-2-[[[(2S)-1-(2-amino-2-oxoethyl)sulfanyl-4-methylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 57308203) has the molecular formula C14H27N3O3S and a molecular weight of 317.46 g/mol. Its IUPAC name is (2R)-2-[[[(2S)-1-(2-amino-2-oxoethyl)sulfanyl-4-methylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[[[(2S)-1-(2-amino-2-oxoethyl)sulfanyl-4-methylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid
PubChem CID57308203
Molecular FormulaC14H27N3O3S
Molecular Weight317.46 g/mol
Exact Mass317.18
IUPAC Name(2R)-2-[[[(2S)-1-(2-amino-2-oxoethyl)sulfanyl-4-methylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)C[C@@H](CSCC(N)=O)NC[C@H]1CCCN1C(=O)O
InChIInChI=1S/C14H27N3O3S/c1-10(2)6-11(8-21-9-13(15)18)16-7-12-4-3-5-17(12)14(19)20/h10-12,16H,3-9H2,1-2H3,(H2,15,18)(H,19,20)/t11-,12+/m0/s1
InChIKeyAIEBFDCZWPWNTR-NWDGAFQWSA-N
XLogP1.35
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[[(2S)-1-(2-amino-2-oxoethyl)sulfanyl-4-methylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

2-[2-[[(2S)-2-amino-4-methylpentanoyl]amino]ethylsulfanyl]acetic acid
CID 54009102
(2S)-2-[[[(2R)-1-(2-amino-2-oxoethyl)sulfanyl-4-methylpentan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 57023485
(2R)-1-[2-(acetylsulfanylmethyl)-4-(butylamino)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57046220
(2R)-1-[2-(acetylsulfanylmethyl)-3-aminopropanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57048152
(2R)-1-[2-(acetylsulfanylmethyl)-5-aminopentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57052487
(2R)-2-[[[(2S)-1-(carboxymethylsulfanyl)-4-methylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 57178931
(2R)-1-[2-(acetylsulfanylmethyl)-4-amino-4-oxobutyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57179093
(2R)-2-[[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 57196578
(2R)-2-amino-3-[[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]methylsulfanyl]propanoic acid
CID 70124223
(2S)-2-[[[(2S)-1-(carboxymethylsulfanyl)-4-methylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 70469080
(2S)-2-[[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 70469156
2-[[[4-Methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 70469157

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[[(2S)-1-(2-amino-2-oxoethyl)sulfanyl-4-methylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R)-2-[[[(2S)-1-(2-amino-2-oxoethyl)sulfanyl-4-methylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid (CID 57308203) is (2R)-2-[[[(2S)-1-(2-amino-2-oxoethyl)sulfanyl-4-methylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-[[[(2S)-1-(2-amino-2-oxoethyl)sulfanyl-4-methylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R)-2-[[[(2S)-1-(2-amino-2-oxoethyl)sulfanyl-4-methylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid is CC(C)C[C@@H](CSCC(N)=O)NC[C@H]1CCCN1C(=O)O.
What is the InChIKey of (2R)-2-[[[(2S)-1-(2-amino-2-oxoethyl)sulfanyl-4-methylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is AIEBFDCZWPWNTR-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H27N3O3S/c1-10(2)6-11(8-21-9-13(15)18)16-7-12-4-3-5-17(12)14(19)20/h10-12,16H,3-9H2,1-2H3,(H2,15,18)(H,19,20)/t11-,12+/m0/s1.
What are the key properties of (2R)-2-[[[(2S)-1-(2-amino-2-oxoethyl)sulfanyl-4-methylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid?
(2R)-2-[[[(2S)-1-(2-amino-2-oxoethyl)sulfanyl-4-methylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 317.46 g/mol, XLogP of 1.35, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[[(2S)-1-(2-amino-2-oxoethyl)sulfanyl-4-methylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 57308203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).