2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid

C13H21N3O6S — CID 6475739

IUPAC2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
SMILESCOC(=O)/C=C/C(=O)NCC(NC(=O)[C@@H](N)CCSC)C(=O)O
InChIInChI=1S/C13H21N3O6S/c1-22-11(18)4-3-10(17)15-7-9(13(20)21)16-12(19)8(14)5-6-23-2/h3-4,8-9H,5-7,14H2,1-2H3,(H,15,17)(H,16,19)(H,20,21)/b4-3+/t8-,9?/m0/s1
InChIKeyHJYAHPUOQVTGHV-OSQTYMOCSA-N
MW347.39 g/mol
LogP-1.52
Rot. Bonds10

About 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid

2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid (PubChem CID 6475739) has the molecular formula C13H21N3O6S and a molecular weight of 347.39 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
PubChem CID6475739
Molecular FormulaC13H21N3O6S
Molecular Weight347.39 g/mol
Exact Mass347.12
IUPAC Name2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
SMILESCOC(=O)/C=C/C(=O)NCC(NC(=O)[C@@H](N)CCSC)C(=O)O
InChIInChI=1S/C13H21N3O6S/c1-22-11(18)4-3-10(17)15-7-9(13(20)21)16-12(19)8(14)5-6-23-2/h3-4,8-9H,5-7,14H2,1-2H3,(H,15,17)(H,16,19)(H,20,21)/b4-3+/t8-,9?/m0/s1
InChIKeyHJYAHPUOQVTGHV-OSQTYMOCSA-N
XLogP-1.52
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 5-1.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?
The IUPAC name of 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid (CID 6475739) is 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?
The canonical SMILES for 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid is COC(=O)/C=C/C(=O)NCC(NC(=O)[C@@H](N)CCSC)C(=O)O.
What is the InChIKey of 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?
The InChIKey is HJYAHPUOQVTGHV-OSQTYMOCSA-N. The full InChI is InChI=1S/C13H21N3O6S/c1-22-11(18)4-3-10(17)15-7-9(13(20)21)16-12(19)8(14)5-6-23-2/h3-4,8-9H,5-7,14H2,1-2H3,(H,15,17)(H,16,19)(H,20,21)/b4-3+/t8-,9?/m0/s1.
What are the key properties of 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid?
2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid has a molecular weight of 347.39 g/mol, XLogP of -1.52, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 6475739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).