(2R)-2-[[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid

C18H34N2O4S — CID 57196578

IUPAC(2R)-2-[[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)C[C@@H](CSCC(=O)OC(C)(C)C)NC[C@H]1CCCN1C(=O)O
InChIInChI=1S/C18H34N2O4S/c1-13(2)9-14(11-25-12-16(21)24-18(3,4)5)19-10-15-7-6-8-20(15)17(22)23/h13-15,19H,6-12H2,1-5H3,(H,22,23)/t14-,15+/m0/s1
InChIKeyYTXVEQFOQHNCGO-LSDHHAIUSA-N
MW374.55 g/mol
LogP3.21
Rot. Bonds9

About (2R)-2-[[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid

(2R)-2-[[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 57196578) has the molecular formula C18H34N2O4S and a molecular weight of 374.55 g/mol. Its IUPAC name is (2R)-2-[[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid
PubChem CID57196578
Molecular FormulaC18H34N2O4S
Molecular Weight374.55 g/mol
Exact Mass374.22
IUPAC Name(2R)-2-[[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)C[C@@H](CSCC(=O)OC(C)(C)C)NC[C@H]1CCCN1C(=O)O
InChIInChI=1S/C18H34N2O4S/c1-13(2)9-14(11-25-12-16(21)24-18(3,4)5)19-10-15-7-6-8-20(15)17(22)23/h13-15,19H,6-12H2,1-5H3,(H,22,23)/t14-,15+/m0/s1
InChIKeyYTXVEQFOQHNCGO-LSDHHAIUSA-N
XLogP3.21
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (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) is (2R)-2-[[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-[[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R)-2-[[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid is CC(C)C[C@@H](CSCC(=O)OC(C)(C)C)NC[C@H]1CCCN1C(=O)O.
What is the InChIKey of (2R)-2-[[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is YTXVEQFOQHNCGO-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H34N2O4S/c1-13(2)9-14(11-25-12-16(21)24-18(3,4)5)19-10-15-7-6-8-20(15)17(22)23/h13-15,19H,6-12H2,1-5H3,(H,22,23)/t14-,15+/m0/s1.
What are the key properties of (2R)-2-[[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid?
(2R)-2-[[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 374.55 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]amino]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 57196578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).