CID 139245394

C8H13N2O4S — CID 139245394

IUPAC—
SMILESCSC[C](C(=O)O)C(NC(C)=O)C(N)=O
InChIInChI=1S/C8H13N2O4S/c1-4(11)10-6(7(9)12)5(3-15-2)8(13)14/h6H,3H2,1-2H3,(H2,9,12)(H,10,11)(H,13,14)
InChIKeyYUETUGOGMRPXED-UHFFFAOYSA-N
MW233.27 g/mol
LogP-1.00
Rot. Bonds6

About CID 139245394

CID 139245394 (PubChem CID 139245394) has the molecular formula C8H13N2O4S and a molecular weight of 233.27 g/mol.

Molecular Properties

Compound NameCID 139245394
PubChem CID139245394
Molecular FormulaC8H13N2O4S
Molecular Weight233.27 g/mol
Exact Mass233.06
IUPAC Name—
SMILESCSC[C](C(=O)O)C(NC(C)=O)C(N)=O
InChIInChI=1S/C8H13N2O4S/c1-4(11)10-6(7(9)12)5(3-15-2)8(13)14/h6H,3H2,1-2H3,(H2,9,12)(H,10,11)(H,13,14)
InChIKeyYUETUGOGMRPXED-UHFFFAOYSA-N
XLogP-1.00
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 5-1.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 13503154
Methionyl-Aspartate
CID 17900030
Asn-Met
CID 18218183
Aspartylcysteine
CID 18218191
Asp-Met
CID 21488123
L-alpha-aspartyl-L-methionine
CID 9856584
(S)-4-amino-3-((S)-2-(2-mercaptoacetamido)-4-(methylthio)butanamido)-4-oxobutanoic acid
CID 46882207
Met-Asp
CID 7009610

Frequently Asked Questions

What is the IUPAC name of CID 139245394?
The IUPAC name of CID 139245394 (CID 139245394) is not available.
What is the SMILES notation for CID 139245394?
The canonical SMILES for CID 139245394 is CSC[C](C(=O)O)C(NC(C)=O)C(N)=O.
What is the InChIKey of CID 139245394?
The InChIKey is YUETUGOGMRPXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N2O4S/c1-4(11)10-6(7(9)12)5(3-15-2)8(13)14/h6H,3H2,1-2H3,(H2,9,12)(H,10,11)(H,13,14).
What are the key properties of CID 139245394?
CID 139245394 has a molecular weight of 233.27 g/mol, XLogP of -1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139245394 is sourced from PubChem (CID 139245394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).