(2R)-3-(2-aminoethyldisulfanyl)-3-methyl-2-[3-[2-[2-(methylideneamino)ethoxy]ethoxy]propanoylamino]butanoic acid

C15H29N3O5S2 — CID 163431021

IUPAC(2R)-3-(2-aminoethyldisulfanyl)-3-methyl-2-[3-[2-[2-(methylideneamino)ethoxy]ethoxy]propanoylamino]butanoic acid
SMILESC=NCCOCCOCCC(=O)N[C@H](C(=O)O)C(C)(C)SSCCN
InChIInChI=1S/C15H29N3O5S2/c1-15(2,25-24-11-5-16)13(14(20)21)18-12(19)4-7-22-9-10-23-8-6-17-3/h13H,3-11,16H2,1-2H3,(H,18,19)(H,20,21)/t13-/m1/s1
InChIKeyAQMLNIJWOGQVFB-CYBMUJFWSA-N
MW395.55 g/mol
LogP0.80
Rot. Bonds16

About (2R)-3-(2-aminoethyldisulfanyl)-3-methyl-2-[3-[2-[2-(methylideneamino)ethoxy]ethoxy]propanoylamino]butanoic acid

(2R)-3-(2-aminoethyldisulfanyl)-3-methyl-2-[3-[2-[2-(methylideneamino)ethoxy]ethoxy]propanoylamino]butanoic acid (PubChem CID 163431021) has the molecular formula C15H29N3O5S2 and a molecular weight of 395.55 g/mol. Its IUPAC name is (2R)-3-(2-aminoethyldisulfanyl)-3-methyl-2-[3-[2-[2-(methylideneamino)ethoxy]ethoxy]propanoylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-(2-aminoethyldisulfanyl)-3-methyl-2-[3-[2-[2-(methylideneamino)ethoxy]ethoxy]propanoylamino]butanoic acid
PubChem CID163431021
Molecular FormulaC15H29N3O5S2
Molecular Weight395.55 g/mol
Exact Mass395.15
IUPAC Name(2R)-3-(2-aminoethyldisulfanyl)-3-methyl-2-[3-[2-[2-(methylideneamino)ethoxy]ethoxy]propanoylamino]butanoic acid
SMILESC=NCCOCCOCCC(=O)N[C@H](C(=O)O)C(C)(C)SSCCN
InChIInChI=1S/C15H29N3O5S2/c1-15(2,25-24-11-5-16)13(14(20)21)18-12(19)4-7-22-9-10-23-8-6-17-3/h13H,3-11,16H2,1-2H3,(H,18,19)(H,20,21)/t13-/m1/s1
InChIKeyAQMLNIJWOGQVFB-CYBMUJFWSA-N
XLogP0.80
TPSA123.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2-aminoethyldisulfanyl)-3-methyl-2-[3-[2-[2-(methylideneamino)ethoxy]ethoxy]propanoylamino]butanoic acid?
The IUPAC name of (2R)-3-(2-aminoethyldisulfanyl)-3-methyl-2-[3-[2-[2-(methylideneamino)ethoxy]ethoxy]propanoylamino]butanoic acid (CID 163431021) is (2R)-3-(2-aminoethyldisulfanyl)-3-methyl-2-[3-[2-[2-(methylideneamino)ethoxy]ethoxy]propanoylamino]butanoic acid.
What is the SMILES notation for (2R)-3-(2-aminoethyldisulfanyl)-3-methyl-2-[3-[2-[2-(methylideneamino)ethoxy]ethoxy]propanoylamino]butanoic acid?
The canonical SMILES for (2R)-3-(2-aminoethyldisulfanyl)-3-methyl-2-[3-[2-[2-(methylideneamino)ethoxy]ethoxy]propanoylamino]butanoic acid is C=NCCOCCOCCC(=O)N[C@H](C(=O)O)C(C)(C)SSCCN.
What is the InChIKey of (2R)-3-(2-aminoethyldisulfanyl)-3-methyl-2-[3-[2-[2-(methylideneamino)ethoxy]ethoxy]propanoylamino]butanoic acid?
The InChIKey is AQMLNIJWOGQVFB-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H29N3O5S2/c1-15(2,25-24-11-5-16)13(14(20)21)18-12(19)4-7-22-9-10-23-8-6-17-3/h13H,3-11,16H2,1-2H3,(H,18,19)(H,20,21)/t13-/m1/s1.
What are the key properties of (2R)-3-(2-aminoethyldisulfanyl)-3-methyl-2-[3-[2-[2-(methylideneamino)ethoxy]ethoxy]propanoylamino]butanoic acid?
(2R)-3-(2-aminoethyldisulfanyl)-3-methyl-2-[3-[2-[2-(methylideneamino)ethoxy]ethoxy]propanoylamino]butanoic acid has a molecular weight of 395.55 g/mol, XLogP of 0.80, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2-aminoethyldisulfanyl)-3-methyl-2-[3-[2-[2-(methylideneamino)ethoxy]ethoxy]propanoylamino]butanoic acid is sourced from PubChem (CID 163431021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).