(2R)-2-amino-2-[2-(2-aminoethylideneamino)ethylsulfanylmethyl]-3-methoxypropanoic acid

C9H19N3O3S — CID 90922670

IUPAC(2R)-2-amino-2-[2-(2-aminoethylideneamino)ethylsulfanylmethyl]-3-methoxypropanoic acid
SMILESCOC[C@](N)(CSCC/N=C/CN)C(=O)O
InChIInChI=1S/C9H19N3O3S/c1-15-6-9(11,8(13)14)7-16-5-4-12-3-2-10/h3H,2,4-7,10-11H2,1H3,(H,13,14)/b12-3+/t9-/m0/s1
InChIKeyWQIUOFPXUXETMO-GPUHIPEOSA-N
MW249.34 g/mol
LogP-0.82
Rot. Bonds9

About (2R)-2-amino-2-[2-(2-aminoethylideneamino)ethylsulfanylmethyl]-3-methoxypropanoic acid

(2R)-2-amino-2-[2-(2-aminoethylideneamino)ethylsulfanylmethyl]-3-methoxypropanoic acid (PubChem CID 90922670) has the molecular formula C9H19N3O3S and a molecular weight of 249.34 g/mol. Its IUPAC name is (2R)-2-amino-2-[2-(2-aminoethylideneamino)ethylsulfanylmethyl]-3-methoxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-2-[2-(2-aminoethylideneamino)ethylsulfanylmethyl]-3-methoxypropanoic acid
PubChem CID90922670
Molecular FormulaC9H19N3O3S
Molecular Weight249.34 g/mol
Exact Mass249.11
IUPAC Name(2R)-2-amino-2-[2-(2-aminoethylideneamino)ethylsulfanylmethyl]-3-methoxypropanoic acid
SMILESCOC[C@](N)(CSCC/N=C/CN)C(=O)O
InChIInChI=1S/C9H19N3O3S/c1-15-6-9(11,8(13)14)7-16-5-4-12-3-2-10/h3H,2,4-7,10-11H2,1H3,(H,13,14)/b12-3+/t9-/m0/s1
InChIKeyWQIUOFPXUXETMO-GPUHIPEOSA-N
XLogP-0.82
TPSA110.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-[2-(2-aminoethylideneamino)ethylsulfanylmethyl]-3-methoxypropanoic acid?
The IUPAC name of (2R)-2-amino-2-[2-(2-aminoethylideneamino)ethylsulfanylmethyl]-3-methoxypropanoic acid (CID 90922670) is (2R)-2-amino-2-[2-(2-aminoethylideneamino)ethylsulfanylmethyl]-3-methoxypropanoic acid.
What is the SMILES notation for (2R)-2-amino-2-[2-(2-aminoethylideneamino)ethylsulfanylmethyl]-3-methoxypropanoic acid?
The canonical SMILES for (2R)-2-amino-2-[2-(2-aminoethylideneamino)ethylsulfanylmethyl]-3-methoxypropanoic acid is COC[C@](N)(CSCC/N=C/CN)C(=O)O.
What is the InChIKey of (2R)-2-amino-2-[2-(2-aminoethylideneamino)ethylsulfanylmethyl]-3-methoxypropanoic acid?
The InChIKey is WQIUOFPXUXETMO-GPUHIPEOSA-N. The full InChI is InChI=1S/C9H19N3O3S/c1-15-6-9(11,8(13)14)7-16-5-4-12-3-2-10/h3H,2,4-7,10-11H2,1H3,(H,13,14)/b12-3+/t9-/m0/s1.
What are the key properties of (2R)-2-amino-2-[2-(2-aminoethylideneamino)ethylsulfanylmethyl]-3-methoxypropanoic acid?
(2R)-2-amino-2-[2-(2-aminoethylideneamino)ethylsulfanylmethyl]-3-methoxypropanoic acid has a molecular weight of 249.34 g/mol, XLogP of -0.82, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-[2-(2-aminoethylideneamino)ethylsulfanylmethyl]-3-methoxypropanoic acid is sourced from PubChem (CID 90922670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).