(2S)-2-amino-4-ethylsulfanylbutanoic acid;1,2-dihydropyridine

C11H20N2O2S — CID 67804062

IUPAC(2S)-2-amino-4-ethylsulfanylbutanoic acid;1,2-dihydropyridine
SMILESC1=CCNC=C1.CCSCC[C@H](N)C(=O)O
InChIInChI=1S/C6H13NO2S.C5H7N/c1-2-10-4-3-5(7)6(8)9;1-2-4-6-5-3-1/h5H,2-4,7H2,1H3,(H,8,9);1-4,6H,5H2/t5-;/m0./s1
InChIKeyISPKQNLRZSCSGS-JEDNCBNOSA-N
MW244.36 g/mol
LogP1.20
Rot. Bonds5

About (2S)-2-amino-4-ethylsulfanylbutanoic acid;1,2-dihydropyridine

(2S)-2-amino-4-ethylsulfanylbutanoic acid;1,2-dihydropyridine (PubChem CID 67804062) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is (2S)-2-amino-4-ethylsulfanylbutanoic acid;1,2-dihydropyridine.

Molecular Properties

Compound Name(2S)-2-amino-4-ethylsulfanylbutanoic acid;1,2-dihydropyridine
PubChem CID67804062
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC Name(2S)-2-amino-4-ethylsulfanylbutanoic acid;1,2-dihydropyridine
SMILESC1=CCNC=C1.CCSCC[C@H](N)C(=O)O
InChIInChI=1S/C6H13NO2S.C5H7N/c1-2-10-4-3-5(7)6(8)9;1-2-4-6-5-3-1/h5H,2-4,7H2,1H3,(H,8,9);1-4,6H,5H2/t5-;/m0./s1
InChIKeyISPKQNLRZSCSGS-JEDNCBNOSA-N
XLogP1.20
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-ethylsulfanylbutanoic acid;1,2-dihydropyridine?
The IUPAC name of (2S)-2-amino-4-ethylsulfanylbutanoic acid;1,2-dihydropyridine (CID 67804062) is (2S)-2-amino-4-ethylsulfanylbutanoic acid;1,2-dihydropyridine.
What is the SMILES notation for (2S)-2-amino-4-ethylsulfanylbutanoic acid;1,2-dihydropyridine?
The canonical SMILES for (2S)-2-amino-4-ethylsulfanylbutanoic acid;1,2-dihydropyridine is C1=CCNC=C1.CCSCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-ethylsulfanylbutanoic acid;1,2-dihydropyridine?
The InChIKey is ISPKQNLRZSCSGS-JEDNCBNOSA-N. The full InChI is InChI=1S/C6H13NO2S.C5H7N/c1-2-10-4-3-5(7)6(8)9;1-2-4-6-5-3-1/h5H,2-4,7H2,1H3,(H,8,9);1-4,6H,5H2/t5-;/m0./s1.
What are the key properties of (2S)-2-amino-4-ethylsulfanylbutanoic acid;1,2-dihydropyridine?
(2S)-2-amino-4-ethylsulfanylbutanoic acid;1,2-dihydropyridine has a molecular weight of 244.36 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-ethylsulfanylbutanoic acid;1,2-dihydropyridine is sourced from PubChem (CID 67804062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).