3-amino-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid

C9H16N2O5S — CID 21488123

IUPAC3-amino-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
SMILESCSCCC(NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C9H16N2O5S/c1-17-3-2-6(9(15)16)11-8(14)5(10)4-7(12)13/h5-6H,2-4,10H2,1H3,(H,11,14)(H,12,13)(H,15,16)
InChIKeyDYDKXJWQCIVTMR-UHFFFAOYSA-N
MW264.30 g/mol
LogP-0.89
Rot. Bonds8

About 3-amino-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid

3-amino-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid (PubChem CID 21488123) has the molecular formula C9H16N2O5S and a molecular weight of 264.30 g/mol. Its IUPAC name is 3-amino-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
PubChem CID21488123
Molecular FormulaC9H16N2O5S
Molecular Weight264.30 g/mol
Exact Mass264.08
IUPAC Name3-amino-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
SMILESCSCCC(NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C9H16N2O5S/c1-17-3-2-6(9(15)16)11-8(14)5(10)4-7(12)13/h5-6H,2-4,10H2,1H3,(H,11,14)(H,12,13)(H,15,16)
InChIKeyDYDKXJWQCIVTMR-UHFFFAOYSA-N
XLogP-0.89
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid (CID 21488123) is 3-amino-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid is CSCCC(NC(=O)C(N)CC(=O)O)C(=O)O.
What is the InChIKey of 3-amino-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid?
The InChIKey is DYDKXJWQCIVTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5S/c1-17-3-2-6(9(15)16)11-8(14)5(10)4-7(12)13/h5-6H,2-4,10H2,1H3,(H,11,14)(H,12,13)(H,15,16).
What are the key properties of 3-amino-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid?
3-amino-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid has a molecular weight of 264.30 g/mol, XLogP of -0.89, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 21488123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).