propan-2-yl (2R)-3-[(2S)-2-amino-3-methylbutanoyl]sulfanyl-2-(2-methylpropanoylamino)propanoate

C15H28N2O4S — CID 118527149

IUPACpropan-2-yl (2R)-3-[(2S)-2-amino-3-methylbutanoyl]sulfanyl-2-(2-methylpropanoylamino)propanoate
SMILESCC(C)OC(=O)[C@H](CSC(=O)[C@@H](N)C(C)C)NC(=O)C(C)C
InChIInChI=1S/C15H28N2O4S/c1-8(2)12(16)15(20)22-7-11(14(19)21-10(5)6)17-13(18)9(3)4/h8-12H,7,16H2,1-6H3,(H,17,18)/t11-,12-/m0/s1
InChIKeyZQEJRHLVKURJOD-RYUDHWBXSA-N
MW332.47 g/mol
LogP1.32
Rot. Bonds8

About propan-2-yl (2R)-3-[(2S)-2-amino-3-methylbutanoyl]sulfanyl-2-(2-methylpropanoylamino)propanoate

propan-2-yl (2R)-3-[(2S)-2-amino-3-methylbutanoyl]sulfanyl-2-(2-methylpropanoylamino)propanoate (PubChem CID 118527149) has the molecular formula C15H28N2O4S and a molecular weight of 332.47 g/mol. Its IUPAC name is propan-2-yl (2R)-3-[(2S)-2-amino-3-methylbutanoyl]sulfanyl-2-(2-methylpropanoylamino)propanoate.

Molecular Properties

Compound Namepropan-2-yl (2R)-3-[(2S)-2-amino-3-methylbutanoyl]sulfanyl-2-(2-methylpropanoylamino)propanoate
PubChem CID118527149
Molecular FormulaC15H28N2O4S
Molecular Weight332.47 g/mol
Exact Mass332.18
IUPAC Namepropan-2-yl (2R)-3-[(2S)-2-amino-3-methylbutanoyl]sulfanyl-2-(2-methylpropanoylamino)propanoate
SMILESCC(C)OC(=O)[C@H](CSC(=O)[C@@H](N)C(C)C)NC(=O)C(C)C
InChIInChI=1S/C15H28N2O4S/c1-8(2)12(16)15(20)22-7-11(14(19)21-10(5)6)17-13(18)9(3)4/h8-12H,7,16H2,1-6H3,(H,17,18)/t11-,12-/m0/s1
InChIKeyZQEJRHLVKURJOD-RYUDHWBXSA-N
XLogP1.32
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-3-[(2S)-2-amino-3-methylbutanoyl]sulfanyl-2-(2-methylpropanoylamino)propanoate?
The IUPAC name of propan-2-yl (2R)-3-[(2S)-2-amino-3-methylbutanoyl]sulfanyl-2-(2-methylpropanoylamino)propanoate (CID 118527149) is propan-2-yl (2R)-3-[(2S)-2-amino-3-methylbutanoyl]sulfanyl-2-(2-methylpropanoylamino)propanoate.
What is the SMILES notation for propan-2-yl (2R)-3-[(2S)-2-amino-3-methylbutanoyl]sulfanyl-2-(2-methylpropanoylamino)propanoate?
The canonical SMILES for propan-2-yl (2R)-3-[(2S)-2-amino-3-methylbutanoyl]sulfanyl-2-(2-methylpropanoylamino)propanoate is CC(C)OC(=O)[C@H](CSC(=O)[C@@H](N)C(C)C)NC(=O)C(C)C.
What is the InChIKey of propan-2-yl (2R)-3-[(2S)-2-amino-3-methylbutanoyl]sulfanyl-2-(2-methylpropanoylamino)propanoate?
The InChIKey is ZQEJRHLVKURJOD-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H28N2O4S/c1-8(2)12(16)15(20)22-7-11(14(19)21-10(5)6)17-13(18)9(3)4/h8-12H,7,16H2,1-6H3,(H,17,18)/t11-,12-/m0/s1.
What are the key properties of propan-2-yl (2R)-3-[(2S)-2-amino-3-methylbutanoyl]sulfanyl-2-(2-methylpropanoylamino)propanoate?
propan-2-yl (2R)-3-[(2S)-2-amino-3-methylbutanoyl]sulfanyl-2-(2-methylpropanoylamino)propanoate has a molecular weight of 332.47 g/mol, XLogP of 1.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-3-[(2S)-2-amino-3-methylbutanoyl]sulfanyl-2-(2-methylpropanoylamino)propanoate is sourced from PubChem (CID 118527149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).