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

C14H26N2O4S — CID 57178931

IUPAC(2R)-2-[[[(2S)-1-(carboxymethylsulfanyl)-4-methylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)C[C@@H](CSCC(=O)O)NC[C@H]1CCCN1C(=O)O
InChIInChI=1S/C14H26N2O4S/c1-10(2)6-11(8-21-9-13(17)18)15-7-12-4-3-5-16(12)14(19)20/h10-12,15H,3-9H2,1-2H3,(H,17,18)(H,19,20)/t11-,12+/m0/s1
InChIKeyCCSNQHPUWGVZHA-NWDGAFQWSA-N
MW318.44 g/mol
LogP1.95
Rot. Bonds9

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

(2R)-2-[[[(2S)-1-(carboxymethylsulfanyl)-4-methylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 57178931) has the molecular formula C14H26N2O4S and a molecular weight of 318.44 g/mol. Its IUPAC name is (2R)-2-[[[(2S)-1-(carboxymethylsulfanyl)-4-methylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[[[(2S)-1-(carboxymethylsulfanyl)-4-methylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid
PubChem CID57178931
Molecular FormulaC14H26N2O4S
Molecular Weight318.44 g/mol
Exact Mass318.16
IUPAC Name(2R)-2-[[[(2S)-1-(carboxymethylsulfanyl)-4-methylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)C[C@@H](CSCC(=O)O)NC[C@H]1CCCN1C(=O)O
InChIInChI=1S/C14H26N2O4S/c1-10(2)6-11(8-21-9-13(17)18)15-7-12-4-3-5-16(12)14(19)20/h10-12,15H,3-9H2,1-2H3,(H,17,18)(H,19,20)/t11-,12+/m0/s1
InChIKeyCCSNQHPUWGVZHA-NWDGAFQWSA-N
XLogP1.95
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[[(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]acetic acid
CID 13632469
(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)-5-aminopentanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57052487
(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-[[[(2S)-1-(2-amino-2-oxoethyl)sulfanyl-4-methylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 57308203
(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
(2S)-2-[[[(2S)-1-(2-amino-2-oxoethyl)sulfanyl-4-methylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 70469184
2-[[[1-(2-Amino-2-oxoethyl)sulfanyl-4-methylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 70469185
2-[[(2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]acetic acid
CID 88670101

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[[(2S)-1-(carboxymethylsulfanyl)-4-methylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R)-2-[[[(2S)-1-(carboxymethylsulfanyl)-4-methylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid (CID 57178931) is (2R)-2-[[[(2S)-1-(carboxymethylsulfanyl)-4-methylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-[[[(2S)-1-(carboxymethylsulfanyl)-4-methylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R)-2-[[[(2S)-1-(carboxymethylsulfanyl)-4-methylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid is CC(C)C[C@@H](CSCC(=O)O)NC[C@H]1CCCN1C(=O)O.
What is the InChIKey of (2R)-2-[[[(2S)-1-(carboxymethylsulfanyl)-4-methylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is CCSNQHPUWGVZHA-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H26N2O4S/c1-10(2)6-11(8-21-9-13(17)18)15-7-12-4-3-5-16(12)14(19)20/h10-12,15H,3-9H2,1-2H3,(H,17,18)(H,19,20)/t11-,12+/m0/s1.
What are the key properties of (2R)-2-[[[(2S)-1-(carboxymethylsulfanyl)-4-methylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid?
(2R)-2-[[[(2S)-1-(carboxymethylsulfanyl)-4-methylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 318.44 g/mol, XLogP of 1.95, 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-(carboxymethylsulfanyl)-4-methylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 57178931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).