(2-amino-4-methylsulfanylbutanoyl)oxymethyl 2-amino-4-methylsulfanylbutanoate

C11H22N2O4S2 — CID 158198459

IUPAC(2-amino-4-methylsulfanylbutanoyl)oxymethyl 2-amino-4-methylsulfanylbutanoate
SMILESCSCCC(N)C(=O)OCOC(=O)C(N)CCSC
InChIInChI=1S/C11H22N2O4S2/c1-18-5-3-8(12)10(14)16-7-17-11(15)9(13)4-6-19-2/h8-9H,3-7,12-13H2,1-2H3
InChIKeyGAQAPXLJEASVNE-UHFFFAOYSA-N
MW310.44 g/mol
LogP0.19
Rot. Bonds10

About (2-amino-4-methylsulfanylbutanoyl)oxymethyl 2-amino-4-methylsulfanylbutanoate

(2-amino-4-methylsulfanylbutanoyl)oxymethyl 2-amino-4-methylsulfanylbutanoate (PubChem CID 158198459) has the molecular formula C11H22N2O4S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is (2-amino-4-methylsulfanylbutanoyl)oxymethyl 2-amino-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2-amino-4-methylsulfanylbutanoyl)oxymethyl 2-amino-4-methylsulfanylbutanoate
PubChem CID158198459
Molecular FormulaC11H22N2O4S2
Molecular Weight310.44 g/mol
Exact Mass310.10
IUPAC Name(2-amino-4-methylsulfanylbutanoyl)oxymethyl 2-amino-4-methylsulfanylbutanoate
SMILESCSCCC(N)C(=O)OCOC(=O)C(N)CCSC
InChIInChI=1S/C11H22N2O4S2/c1-18-5-3-8(12)10(14)16-7-17-11(15)9(13)4-6-19-2/h8-9H,3-7,12-13H2,1-2H3
InChIKeyGAQAPXLJEASVNE-UHFFFAOYSA-N
XLogP0.19
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 87587712
amino (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
CID 141292126
methyl 2-amino-4-methylsulfanylbutanoate chloride
CID 170923229
iodo (2S)-2-amino-4-methylsulfanylbutanoate
CID 18444120
prop-2-enyl (2R)-2-amino-4-methylsulfanylbutanoate
CID 86346309
methyl (2S)-2-amino-4-methylsulfanylbutanoate;platinum(2+);dichloride
CID 138397899
2,3-diaminopropanoyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 88794349
4-methylpentyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 61302105
butyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
CID 139951109
cyclopropylmethyl (2R)-2-amino-4-methylsulfanylbutanoate
CID 104909688
2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 87305409
2-(diethylamino)ethyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
CID 175942177

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-methylsulfanylbutanoyl)oxymethyl 2-amino-4-methylsulfanylbutanoate?
The IUPAC name of (2-amino-4-methylsulfanylbutanoyl)oxymethyl 2-amino-4-methylsulfanylbutanoate (CID 158198459) is (2-amino-4-methylsulfanylbutanoyl)oxymethyl 2-amino-4-methylsulfanylbutanoate.
What is the SMILES notation for (2-amino-4-methylsulfanylbutanoyl)oxymethyl 2-amino-4-methylsulfanylbutanoate?
The canonical SMILES for (2-amino-4-methylsulfanylbutanoyl)oxymethyl 2-amino-4-methylsulfanylbutanoate is CSCCC(N)C(=O)OCOC(=O)C(N)CCSC.
What is the InChIKey of (2-amino-4-methylsulfanylbutanoyl)oxymethyl 2-amino-4-methylsulfanylbutanoate?
The InChIKey is GAQAPXLJEASVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S2/c1-18-5-3-8(12)10(14)16-7-17-11(15)9(13)4-6-19-2/h8-9H,3-7,12-13H2,1-2H3.
What are the key properties of (2-amino-4-methylsulfanylbutanoyl)oxymethyl 2-amino-4-methylsulfanylbutanoate?
(2-amino-4-methylsulfanylbutanoyl)oxymethyl 2-amino-4-methylsulfanylbutanoate has a molecular weight of 310.44 g/mol, XLogP of 0.19, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-methylsulfanylbutanoyl)oxymethyl 2-amino-4-methylsulfanylbutanoate is sourced from PubChem (CID 158198459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).