(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanedioic acid

C9H16N2O5S — CID 7009610

IUPAC(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanedioic acid
SMILESCSCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C9H16N2O5S/c1-17-3-2-5(10)8(14)11-6(9(15)16)4-7(12)13/h5-6H,2-4,10H2,1H3,(H,11,14)(H,12,13)(H,15,16)/t5-,6-/m0/s1
InChIKeyQTZXSYBVOSXBEJ-WDSKDSINSA-N
MW264.30 g/mol
LogP-0.89
Rot. Bonds8

About (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanedioic acid (PubChem CID 7009610) has the molecular formula C9H16N2O5S and a molecular weight of 264.30 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanedioic acid
PubChem CID7009610
Molecular FormulaC9H16N2O5S
Molecular Weight264.30 g/mol
Exact Mass264.08
IUPAC Name(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanedioic acid
SMILESCSCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C9H16N2O5S/c1-17-3-2-5(10)8(14)11-6(9(15)16)4-7(12)13/h5-6H,2-4,10H2,1H3,(H,11,14)(H,12,13)(H,15,16)/t5-,6-/m0/s1
InChIKeyQTZXSYBVOSXBEJ-WDSKDSINSA-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 (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanedioic acid (CID 7009610) is (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanedioic acid is CSCC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanedioic acid?
The InChIKey is QTZXSYBVOSXBEJ-WDSKDSINSA-N. The full InChI is InChI=1S/C9H16N2O5S/c1-17-3-2-5(10)8(14)11-6(9(15)16)4-7(12)13/h5-6H,2-4,10H2,1H3,(H,11,14)(H,12,13)(H,15,16)/t5-,6-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanedioic acid?
(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanedioic 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 (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]butanedioic acid is sourced from PubChem (CID 7009610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).