2-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate

C14H28N2O5S2 — CID 87587712

IUPAC2-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate
SMILESCSCC[C@H](N)C(=O)OCCOCCOC(=O)[C@@H](N)CCSC
InChIInChI=1S/C14H28N2O5S2/c1-22-9-3-11(15)13(17)20-7-5-19-6-8-21-14(18)12(16)4-10-23-2/h11-12H,3-10,15-16H2,1-2H3/t11-,12-/m0/s1
InChIKeyUMVJNTDWPXESGR-RYUDHWBXSA-N
MW368.52 g/mol
LogP0.25
Rot. Bonds14

About 2-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate

2-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate (PubChem CID 87587712) has the molecular formula C14H28N2O5S2 and a molecular weight of 368.52 g/mol. Its IUPAC name is 2-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name2-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate
PubChem CID87587712
Molecular FormulaC14H28N2O5S2
Molecular Weight368.52 g/mol
Exact Mass368.14
IUPAC Name2-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate
SMILESCSCC[C@H](N)C(=O)OCCOCCOC(=O)[C@@H](N)CCSC
InChIInChI=1S/C14H28N2O5S2/c1-22-9-3-11(15)13(17)20-7-5-19-6-8-21-14(18)12(16)4-10-23-2/h11-12H,3-10,15-16H2,1-2H3/t11-,12-/m0/s1
InChIKeyUMVJNTDWPXESGR-RYUDHWBXSA-N
XLogP0.25
TPSA113.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 87305409
2-[(2-methylpropan-2-yl)oxy]ethyl (2R)-2-amino-4-methylsulfanylbutanoate
CID 104909740
(2-amino-4-methylsulfanylbutanoyl)oxymethyl 2-amino-4-methylsulfanylbutanoate
CID 158198459
butyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
CID 139951109
4-methylpentyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 61302105
iodo (2S)-2-amino-4-methylsulfanylbutanoate
CID 18444120
tetradecyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
CID 139632808
2-(diethylamino)ethyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
CID 175942177
(3-methoxy-3-methylbutyl) (2R)-2-amino-4-methylsulfanylbutanoate
CID 106666200
amino (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
CID 141292126
methyl 2-amino-4-methylsulfanylbutanoate chloride
CID 170923229
prop-2-enyl (2R)-2-amino-4-methylsulfanylbutanoate
CID 86346309

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate?
The IUPAC name of 2-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate (CID 87587712) is 2-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate.
What is the SMILES notation for 2-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate?
The canonical SMILES for 2-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate is CSCC[C@H](N)C(=O)OCCOCCOC(=O)[C@@H](N)CCSC.
What is the InChIKey of 2-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate?
The InChIKey is UMVJNTDWPXESGR-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H28N2O5S2/c1-22-9-3-11(15)13(17)20-7-5-19-6-8-21-14(18)12(16)4-10-23-2/h11-12H,3-10,15-16H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of 2-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate?
2-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate has a molecular weight of 368.52 g/mol, XLogP of 0.25, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate is sourced from PubChem (CID 87587712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).