(2S)-2-amino-2-[2-(amino-butyl-oxo-λ6-sulfanylidene)ethyl]pentanoic acid

C11H24N2O3S — CID 54029553

IUPAC(2S)-2-amino-2-[2-(amino-butyl-oxo-λ6-sulfanylidene)ethyl]pentanoic acid
SMILESCCCCS(N)(=O)=CC[C@@](N)(CCC)C(=O)O
InChIInChI=1S/C11H24N2O3S/c1-3-5-8-17(13,16)9-7-11(12,6-4-2)10(14)15/h9H,3-8,12H2,1-2H3,(H2,13,16)(H,14,15)/t11-,17?/m0/s1
InChIKeyLEPJZXPFMXQDPS-PIJUOJQZSA-N
MW264.39 g/mol
LogP0.72
Rot. Bonds8

About (2S)-2-amino-2-[2-(amino-butyl-oxo-λ6-sulfanylidene)ethyl]pentanoic acid

(2S)-2-amino-2-[2-(amino-butyl-oxo-λ6-sulfanylidene)ethyl]pentanoic acid (PubChem CID 54029553) has the molecular formula C11H24N2O3S and a molecular weight of 264.39 g/mol. Its IUPAC name is (2S)-2-amino-2-[2-(amino-butyl-oxo-λ6-sulfanylidene)ethyl]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-2-[2-(amino-butyl-oxo-λ6-sulfanylidene)ethyl]pentanoic acid
PubChem CID54029553
Molecular FormulaC11H24N2O3S
Molecular Weight264.39 g/mol
Exact Mass264.15
IUPAC Name(2S)-2-amino-2-[2-(amino-butyl-oxo-λ6-sulfanylidene)ethyl]pentanoic acid
SMILESCCCCS(N)(=O)=CC[C@@](N)(CCC)C(=O)O
InChIInChI=1S/C11H24N2O3S/c1-3-5-8-17(13,16)9-7-11(12,6-4-2)10(14)15/h9H,3-8,12H2,1-2H3,(H2,13,16)(H,14,15)/t11-,17?/m0/s1
InChIKeyLEPJZXPFMXQDPS-PIJUOJQZSA-N
XLogP0.72
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[2-(amino-butyl-oxo-λ6-sulfanylidene)ethyl]pentanoic acid?
The IUPAC name of (2S)-2-amino-2-[2-(amino-butyl-oxo-λ6-sulfanylidene)ethyl]pentanoic acid (CID 54029553) is (2S)-2-amino-2-[2-(amino-butyl-oxo-λ6-sulfanylidene)ethyl]pentanoic acid.
What is the SMILES notation for (2S)-2-amino-2-[2-(amino-butyl-oxo-λ6-sulfanylidene)ethyl]pentanoic acid?
The canonical SMILES for (2S)-2-amino-2-[2-(amino-butyl-oxo-λ6-sulfanylidene)ethyl]pentanoic acid is CCCCS(N)(=O)=CC[C@@](N)(CCC)C(=O)O.
What is the InChIKey of (2S)-2-amino-2-[2-(amino-butyl-oxo-λ6-sulfanylidene)ethyl]pentanoic acid?
The InChIKey is LEPJZXPFMXQDPS-PIJUOJQZSA-N. The full InChI is InChI=1S/C11H24N2O3S/c1-3-5-8-17(13,16)9-7-11(12,6-4-2)10(14)15/h9H,3-8,12H2,1-2H3,(H2,13,16)(H,14,15)/t11-,17?/m0/s1.
What are the key properties of (2S)-2-amino-2-[2-(amino-butyl-oxo-λ6-sulfanylidene)ethyl]pentanoic acid?
(2S)-2-amino-2-[2-(amino-butyl-oxo-λ6-sulfanylidene)ethyl]pentanoic acid has a molecular weight of 264.39 g/mol, XLogP of 0.72, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[2-(amino-butyl-oxo-λ6-sulfanylidene)ethyl]pentanoic acid is sourced from PubChem (CID 54029553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).