(2R)-2-[[(2S)-2-amino-3-methyl-3-sulfanylbutanoyl]sulfanylselanylsulfanylamino]-3-methyl-3-sulfanylbutanoic acid

C10H20N2O3S4Se — CID 175963937

IUPAC(2R)-2-[[(2S)-2-amino-3-methyl-3-sulfanylbutanoyl]sulfanylselanylsulfanylamino]-3-methyl-3-sulfanylbutanoic acid
SMILESCC(C)(S)[C@H](N)C(=O)S[Se]SN[C@H](C(=O)O)C(C)(C)S
InChIInChI=1S/C10H20N2O3S4Se/c1-9(2,16)5(11)8(15)18-20-19-12-6(7(13)14)10(3,4)17/h5-6,12,16-17H,11H2,1-4H3,(H,13,14)/t5-,6-/m1/s1
InChIKeyPSPBBYOPYQDBFG-PHDIDXHHSA-N
MW423.51 g/mol
LogP1.22
Rot. Bonds8

About (2R)-2-[[(2S)-2-amino-3-methyl-3-sulfanylbutanoyl]sulfanylselanylsulfanylamino]-3-methyl-3-sulfanylbutanoic acid

(2R)-2-[[(2S)-2-amino-3-methyl-3-sulfanylbutanoyl]sulfanylselanylsulfanylamino]-3-methyl-3-sulfanylbutanoic acid (PubChem CID 175963937) has the molecular formula C10H20N2O3S4Se and a molecular weight of 423.51 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-amino-3-methyl-3-sulfanylbutanoyl]sulfanylselanylsulfanylamino]-3-methyl-3-sulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-amino-3-methyl-3-sulfanylbutanoyl]sulfanylselanylsulfanylamino]-3-methyl-3-sulfanylbutanoic acid
PubChem CID175963937
Molecular FormulaC10H20N2O3S4Se
Molecular Weight423.51 g/mol
Exact Mass423.95
IUPAC Name(2R)-2-[[(2S)-2-amino-3-methyl-3-sulfanylbutanoyl]sulfanylselanylsulfanylamino]-3-methyl-3-sulfanylbutanoic acid
SMILESCC(C)(S)[C@H](N)C(=O)S[Se]SN[C@H](C(=O)O)C(C)(C)S
InChIInChI=1S/C10H20N2O3S4Se/c1-9(2,16)5(11)8(15)18-20-19-12-6(7(13)14)10(3,4)17/h5-6,12,16-17H,11H2,1-4H3,(H,13,14)/t5-,6-/m1/s1
InChIKeyPSPBBYOPYQDBFG-PHDIDXHHSA-N
XLogP1.22
TPSA92.42 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 51.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-amino-3-methyl-3-sulfanylbutanoyl]sulfanylselanylsulfanylamino]-3-methyl-3-sulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-amino-3-methyl-3-sulfanylbutanoyl]sulfanylselanylsulfanylamino]-3-methyl-3-sulfanylbutanoic acid (CID 175963937) is (2R)-2-[[(2S)-2-amino-3-methyl-3-sulfanylbutanoyl]sulfanylselanylsulfanylamino]-3-methyl-3-sulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-amino-3-methyl-3-sulfanylbutanoyl]sulfanylselanylsulfanylamino]-3-methyl-3-sulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-amino-3-methyl-3-sulfanylbutanoyl]sulfanylselanylsulfanylamino]-3-methyl-3-sulfanylbutanoic acid is CC(C)(S)[C@H](N)C(=O)S[Se]SN[C@H](C(=O)O)C(C)(C)S.
What is the InChIKey of (2R)-2-[[(2S)-2-amino-3-methyl-3-sulfanylbutanoyl]sulfanylselanylsulfanylamino]-3-methyl-3-sulfanylbutanoic acid?
The InChIKey is PSPBBYOPYQDBFG-PHDIDXHHSA-N. The full InChI is InChI=1S/C10H20N2O3S4Se/c1-9(2,16)5(11)8(15)18-20-19-12-6(7(13)14)10(3,4)17/h5-6,12,16-17H,11H2,1-4H3,(H,13,14)/t5-,6-/m1/s1.
What are the key properties of (2R)-2-[[(2S)-2-amino-3-methyl-3-sulfanylbutanoyl]sulfanylselanylsulfanylamino]-3-methyl-3-sulfanylbutanoic acid?
(2R)-2-[[(2S)-2-amino-3-methyl-3-sulfanylbutanoyl]sulfanylselanylsulfanylamino]-3-methyl-3-sulfanylbutanoic acid has a molecular weight of 423.51 g/mol, XLogP of 1.22, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-amino-3-methyl-3-sulfanylbutanoyl]sulfanylselanylsulfanylamino]-3-methyl-3-sulfanylbutanoic acid is sourced from PubChem (CID 175963937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).