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

C18H33N2O5S+ — CID 88688547

IUPAC(2S)-2-[[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]amino]methyl]-1-oxopyrrolidin-1-ium-2-carboxylic acid
SMILESCC(C)C[C@@H](CSCC(=O)OC(C)(C)C)NC[C@]1(C(=O)O)CCC[N+]1=O
InChIInChI=1S/C18H32N2O5S/c1-13(2)9-14(10-26-11-15(21)25-17(3,4)5)19-12-18(16(22)23)7-6-8-20(18)24/h13-14,19H,6-12H2,1-5H3/p+1/t14-,18-/m0/s1
InChIKeyWSMGMUHDDJGHHH-KSSFIOAISA-O
MW389.54 g/mol
LogP2.46
Rot. Bonds10

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

(2S)-2-[[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]amino]methyl]-1-oxopyrrolidin-1-ium-2-carboxylic acid (PubChem CID 88688547) has the molecular formula C18H33N2O5S+ and a molecular weight of 389.54 g/mol. Its IUPAC name is (2S)-2-[[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]amino]methyl]-1-oxopyrrolidin-1-ium-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]amino]methyl]-1-oxopyrrolidin-1-ium-2-carboxylic acid
PubChem CID88688547
Molecular FormulaC18H33N2O5S+
Molecular Weight389.54 g/mol
Exact Mass389.21
IUPAC Name(2S)-2-[[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]amino]methyl]-1-oxopyrrolidin-1-ium-2-carboxylic acid
SMILESCC(C)C[C@@H](CSCC(=O)OC(C)(C)C)NC[C@]1(C(=O)O)CCC[N+]1=O
InChIInChI=1S/C18H32N2O5S/c1-13(2)9-14(10-26-11-15(21)25-17(3,4)5)19-12-18(16(22)23)7-6-8-20(18)24/h13-14,19H,6-12H2,1-5H3/p+1/t14-,18-/m0/s1
InChIKeyWSMGMUHDDJGHHH-KSSFIOAISA-O
XLogP2.46
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]amino]methyl]-1-oxopyrrolidin-1-ium-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl 2-[(2S)-2-amino-4-methylpentyl]sulfanylacetate
CID 54147463
methyl (2S)-2-[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]carbamoyl]-5-oxo-2-phenylpyrrolidine-1-carboxylate
CID 57296415
tert-butyl 2-[3,3-dimethyl-2-(propylamino)butyl]sulfanylacetate
CID 116687918
tert-butyl 2-[2-(ethylamino)-3-methylpentyl]sulfanylacetate
CID 116688074
tert-butyl 2-[2-cyclohexyl-2-(ethylamino)ethyl]sulfanylacetate
CID 116687889
tert-butyl 2-[1-[(propan-2-ylamino)methyl]cyclobutyl]acetate
CID 59833239
4-methyl-2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentanecarbonyl]oxypentanoic acid
CID 70146696
2-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylbutanoic acid
CID 54500070
tert-butyl 2-(2-cyclopentyl-2-oxoethyl)sulfanylacetate
CID 116687313
tert-butyl 2-(2-amino-3-methoxypropyl)sulfanylacetate
CID 107511557
tert-butyl N-[1-(2-methylpropyl)cyclobutyl]carbamate
CID 59743771
tert-butyl 2-[[5-[(propan-2-ylamino)methyl]furan-2-yl]methylsulfanyl]acetate
CID 116688056

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]amino]methyl]-1-oxopyrrolidin-1-ium-2-carboxylic acid?
The IUPAC name of (2S)-2-[[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]amino]methyl]-1-oxopyrrolidin-1-ium-2-carboxylic acid (CID 88688547) is (2S)-2-[[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]amino]methyl]-1-oxopyrrolidin-1-ium-2-carboxylic acid.
What is the SMILES notation for (2S)-2-[[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]amino]methyl]-1-oxopyrrolidin-1-ium-2-carboxylic acid?
The canonical SMILES for (2S)-2-[[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]amino]methyl]-1-oxopyrrolidin-1-ium-2-carboxylic acid is CC(C)C[C@@H](CSCC(=O)OC(C)(C)C)NC[C@]1(C(=O)O)CCC[N+]1=O.
What is the InChIKey of (2S)-2-[[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]amino]methyl]-1-oxopyrrolidin-1-ium-2-carboxylic acid?
The InChIKey is WSMGMUHDDJGHHH-KSSFIOAISA-O. The full InChI is InChI=1S/C18H32N2O5S/c1-13(2)9-14(10-26-11-15(21)25-17(3,4)5)19-12-18(16(22)23)7-6-8-20(18)24/h13-14,19H,6-12H2,1-5H3/p+1/t14-,18-/m0/s1.
What are the key properties of (2S)-2-[[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]amino]methyl]-1-oxopyrrolidin-1-ium-2-carboxylic acid?
(2S)-2-[[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]amino]methyl]-1-oxopyrrolidin-1-ium-2-carboxylic acid has a molecular weight of 389.54 g/mol, XLogP of 2.46, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpentan-2-yl]amino]methyl]-1-oxopyrrolidin-1-ium-2-carboxylic acid is sourced from PubChem (CID 88688547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).