methyl (2S)-1-[(2S,3S)-1-(tert-butylamino)-3,5-dimethyl-1-oxohexan-2-yl]pyrrolidine-2-carboxylate;sulfane

C18H40N2O3S3 — CID 158631553

IUPACmethyl (2S)-1-[(2S,3S)-1-(tert-butylamino)-3,5-dimethyl-1-oxohexan-2-yl]pyrrolidine-2-carboxylate;sulfane
SMILESCOC(=O)[C@@H]1CCCN1[C@H](C(=O)NC(C)(C)C)[C@@H](C)CC(C)C.S.S.S
InChIInChI=1S/C18H34N2O3.3H2S/c1-12(2)11-13(3)15(16(21)19-18(4,5)6)20-10-8-9-14(20)17(22)23-7;;;/h12-15H,8-11H2,1-7H3,(H,19,21);3*1H2/t13-,14-,15-;;;/m0.../s1
InChIKeyHZGKNSDTINJPQL-FRGVXDKBSA-N
MW428.73 g/mol
LogP2.93
Rot. Bonds6

About methyl (2S)-1-[(2S,3S)-1-(tert-butylamino)-3,5-dimethyl-1-oxohexan-2-yl]pyrrolidine-2-carboxylate;sulfane

methyl (2S)-1-[(2S,3S)-1-(tert-butylamino)-3,5-dimethyl-1-oxohexan-2-yl]pyrrolidine-2-carboxylate;sulfane (PubChem CID 158631553) has the molecular formula C18H40N2O3S3 and a molecular weight of 428.73 g/mol. Its IUPAC name is methyl (2S)-1-[(2S,3S)-1-(tert-butylamino)-3,5-dimethyl-1-oxohexan-2-yl]pyrrolidine-2-carboxylate;sulfane.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S,3S)-1-(tert-butylamino)-3,5-dimethyl-1-oxohexan-2-yl]pyrrolidine-2-carboxylate;sulfane
PubChem CID158631553
Molecular FormulaC18H40N2O3S3
Molecular Weight428.73 g/mol
Exact Mass428.22
IUPAC Namemethyl (2S)-1-[(2S,3S)-1-(tert-butylamino)-3,5-dimethyl-1-oxohexan-2-yl]pyrrolidine-2-carboxylate;sulfane
SMILESCOC(=O)[C@@H]1CCCN1[C@H](C(=O)NC(C)(C)C)[C@@H](C)CC(C)C.S.S.S
InChIInChI=1S/C18H34N2O3.3H2S/c1-12(2)11-13(3)15(16(21)19-18(4,5)6)20-10-8-9-14(20)17(22)23-7;;;/h12-15H,8-11H2,1-7H3,(H,19,21);3*1H2/t13-,14-,15-;;;/m0.../s1
InChIKeyHZGKNSDTINJPQL-FRGVXDKBSA-N
XLogP2.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.73
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S,3S)-1-(tert-butylamino)-3,5-dimethyl-1-oxohexan-2-yl]pyrrolidine-2-carboxylate;sulfane?
The IUPAC name of methyl (2S)-1-[(2S,3S)-1-(tert-butylamino)-3,5-dimethyl-1-oxohexan-2-yl]pyrrolidine-2-carboxylate;sulfane (CID 158631553) is methyl (2S)-1-[(2S,3S)-1-(tert-butylamino)-3,5-dimethyl-1-oxohexan-2-yl]pyrrolidine-2-carboxylate;sulfane.
What is the SMILES notation for methyl (2S)-1-[(2S,3S)-1-(tert-butylamino)-3,5-dimethyl-1-oxohexan-2-yl]pyrrolidine-2-carboxylate;sulfane?
The canonical SMILES for methyl (2S)-1-[(2S,3S)-1-(tert-butylamino)-3,5-dimethyl-1-oxohexan-2-yl]pyrrolidine-2-carboxylate;sulfane is COC(=O)[C@@H]1CCCN1[C@H](C(=O)NC(C)(C)C)[C@@H](C)CC(C)C.S.S.S.
What is the InChIKey of methyl (2S)-1-[(2S,3S)-1-(tert-butylamino)-3,5-dimethyl-1-oxohexan-2-yl]pyrrolidine-2-carboxylate;sulfane?
The InChIKey is HZGKNSDTINJPQL-FRGVXDKBSA-N. The full InChI is InChI=1S/C18H34N2O3.3H2S/c1-12(2)11-13(3)15(16(21)19-18(4,5)6)20-10-8-9-14(20)17(22)23-7;;;/h12-15H,8-11H2,1-7H3,(H,19,21);3*1H2/t13-,14-,15-;;;/m0.../s1.
What are the key properties of methyl (2S)-1-[(2S,3S)-1-(tert-butylamino)-3,5-dimethyl-1-oxohexan-2-yl]pyrrolidine-2-carboxylate;sulfane?
methyl (2S)-1-[(2S,3S)-1-(tert-butylamino)-3,5-dimethyl-1-oxohexan-2-yl]pyrrolidine-2-carboxylate;sulfane has a molecular weight of 428.73 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2S,3S)-1-(tert-butylamino)-3,5-dimethyl-1-oxohexan-2-yl]pyrrolidine-2-carboxylate;sulfane is sourced from PubChem (CID 158631553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).