2-[[1-(2-acetamido-3-sulfanylpropoxy)ethoxy-hydroxymethyl]amino]-3-methyl-3-sulfanylbutanoic acid

C13H26N2O6S2 — CID 123401309

IUPAC2-[[1-(2-acetamido-3-sulfanylpropoxy)ethoxy-hydroxymethyl]amino]-3-methyl-3-sulfanylbutanoic acid
SMILESCC(=O)NC(CS)COC(C)OC(O)NC(C(=O)O)C(C)(C)S
InChIInChI=1S/C13H26N2O6S2/c1-7(16)14-9(6-22)5-20-8(2)21-12(19)15-10(11(17)18)13(3,4)23/h8-10,12,15,19,22-23H,5-6H2,1-4H3,(H,14,16)(H,17,18)
InChIKeyNEYLLYATDPLTOP-UHFFFAOYSA-N
MW370.49 g/mol
LogP-0.17
Rot. Bonds11

About 2-[[1-(2-acetamido-3-sulfanylpropoxy)ethoxy-hydroxymethyl]amino]-3-methyl-3-sulfanylbutanoic acid

2-[[1-(2-acetamido-3-sulfanylpropoxy)ethoxy-hydroxymethyl]amino]-3-methyl-3-sulfanylbutanoic acid (PubChem CID 123401309) has the molecular formula C13H26N2O6S2 and a molecular weight of 370.49 g/mol. Its IUPAC name is 2-[[1-(2-acetamido-3-sulfanylpropoxy)ethoxy-hydroxymethyl]amino]-3-methyl-3-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[1-(2-acetamido-3-sulfanylpropoxy)ethoxy-hydroxymethyl]amino]-3-methyl-3-sulfanylbutanoic acid
PubChem CID123401309
Molecular FormulaC13H26N2O6S2
Molecular Weight370.49 g/mol
Exact Mass370.12
IUPAC Name2-[[1-(2-acetamido-3-sulfanylpropoxy)ethoxy-hydroxymethyl]amino]-3-methyl-3-sulfanylbutanoic acid
SMILESCC(=O)NC(CS)COC(C)OC(O)NC(C(=O)O)C(C)(C)S
InChIInChI=1S/C13H26N2O6S2/c1-7(16)14-9(6-22)5-20-8(2)21-12(19)15-10(11(17)18)13(3,4)23/h8-10,12,15,19,22-23H,5-6H2,1-4H3,(H,14,16)(H,17,18)
InChIKeyNEYLLYATDPLTOP-UHFFFAOYSA-N
XLogP-0.17
TPSA117.12 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 5-0.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-2-acetamido-3-sulfanylpropoxy]ethyl carbamate
CID 129028497
(2S)-2-[[(1S)-1-hydroxyethyl]amino]-3-methyl-3-sulfanylbutanoic acid
CID 138574275
2-(2,2-dimethylpropanoylamino)-3-methyl-3-sulfanylbutanoic acid
CID 16775212
nitroso (2S)-2-acetamido-3-methyl-3-sulfanylbutanoate
CID 88922467
2-[(2-methoxyacetyl)amino]-3-methyl-3-sulfanylbutanoic acid
CID 16775534
3-methyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylbutanoic acid
CID 142441029
(2R)-2-[[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]amino]-3-methyl-3-sulfanylbutanoic acid
CID 175691591
(2R)-2-[[acetamido(deuterio)methyl]amino]-3-methyl-3-sulfanylbutanoic acid
CID 140856847
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
2-acetamido-3-sulfanylpropanoic acid;azane
CID 14369897
1-propan-2-yloxyethyl 2-acetamido-3-sulfanylpropanoate
CID 163263944
N-[1-hydroxy-3-(2-methylbutan-2-yloxy)propan-2-yl]acetamide
CID 134215824

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-acetamido-3-sulfanylpropoxy)ethoxy-hydroxymethyl]amino]-3-methyl-3-sulfanylbutanoic acid?
The IUPAC name of 2-[[1-(2-acetamido-3-sulfanylpropoxy)ethoxy-hydroxymethyl]amino]-3-methyl-3-sulfanylbutanoic acid (CID 123401309) is 2-[[1-(2-acetamido-3-sulfanylpropoxy)ethoxy-hydroxymethyl]amino]-3-methyl-3-sulfanylbutanoic acid.
What is the SMILES notation for 2-[[1-(2-acetamido-3-sulfanylpropoxy)ethoxy-hydroxymethyl]amino]-3-methyl-3-sulfanylbutanoic acid?
The canonical SMILES for 2-[[1-(2-acetamido-3-sulfanylpropoxy)ethoxy-hydroxymethyl]amino]-3-methyl-3-sulfanylbutanoic acid is CC(=O)NC(CS)COC(C)OC(O)NC(C(=O)O)C(C)(C)S.
What is the InChIKey of 2-[[1-(2-acetamido-3-sulfanylpropoxy)ethoxy-hydroxymethyl]amino]-3-methyl-3-sulfanylbutanoic acid?
The InChIKey is NEYLLYATDPLTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O6S2/c1-7(16)14-9(6-22)5-20-8(2)21-12(19)15-10(11(17)18)13(3,4)23/h8-10,12,15,19,22-23H,5-6H2,1-4H3,(H,14,16)(H,17,18).
What are the key properties of 2-[[1-(2-acetamido-3-sulfanylpropoxy)ethoxy-hydroxymethyl]amino]-3-methyl-3-sulfanylbutanoic acid?
2-[[1-(2-acetamido-3-sulfanylpropoxy)ethoxy-hydroxymethyl]amino]-3-methyl-3-sulfanylbutanoic acid has a molecular weight of 370.49 g/mol, XLogP of -0.17, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-acetamido-3-sulfanylpropoxy)ethoxy-hydroxymethyl]amino]-3-methyl-3-sulfanylbutanoic acid is sourced from PubChem (CID 123401309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).