2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoic acid

C8H16N2O3S2 — CID 18218227

IUPAC2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoic acid
SMILESCSCCC(N)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C8H16N2O3S2/c1-15-3-2-5(9)7(11)10-6(4-14)8(12)13/h5-6,14H,2-4,9H2,1H3,(H,10,11)(H,12,13)
InChIKeyNDYNTQWSJLPEMK-UHFFFAOYSA-N
MW252.36 g/mol
LogP-0.43
Rot. Bonds7

About 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoic acid

2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoic acid (PubChem CID 18218227) has the molecular formula C8H16N2O3S2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoic acid
PubChem CID18218227
Molecular FormulaC8H16N2O3S2
Molecular Weight252.36 g/mol
Exact Mass252.06
IUPAC Name2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoic acid
SMILESCSCCC(N)C(=O)NC(CS)C(=O)O
InChIInChI=1S/C8H16N2O3S2/c1-15-3-2-5(9)7(11)10-6(4-14)8(12)13/h5-6,14H,2-4,9H2,1H3,(H,10,11)(H,12,13)
InChIKeyNDYNTQWSJLPEMK-UHFFFAOYSA-N
XLogP-0.43
TPSA92.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoic acid (CID 18218227) is 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoic acid is CSCCC(N)C(=O)NC(CS)C(=O)O.
What is the InChIKey of 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoic acid?
The InChIKey is NDYNTQWSJLPEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O3S2/c1-15-3-2-5(9)7(11)10-6(4-14)8(12)13/h5-6,14H,2-4,9H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoic acid?
2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoic acid has a molecular weight of 252.36 g/mol, XLogP of -0.43, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 18218227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).