(2S)-2-methoxy-2-[[6-[(2R)-3-methylbutan-2-yl]-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl]amino]acetic acid

C12H20N4O4S — CID 124926133

IUPAC(2S)-2-methoxy-2-[[6-[(2R)-3-methylbutan-2-yl]-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl]amino]acetic acid
SMILESCO[C@H](Nn1c(SC)nnc([C@H](C)C(C)C)c1=O)C(=O)O
InChIInChI=1S/C12H20N4O4S/c1-6(2)7(3)8-10(17)16(12(21-5)14-13-8)15-9(20-4)11(18)19/h6-7,9,15H,1-5H3,(H,18,19)/t7-,9+/m1/s1
InChIKeyGMRPDTMFLQNIAF-APPZFPTMSA-N
MW316.38 g/mol
LogP0.72
Rot. Bonds7

About (2S)-2-methoxy-2-[[6-[(2R)-3-methylbutan-2-yl]-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl]amino]acetic acid

(2S)-2-methoxy-2-[[6-[(2R)-3-methylbutan-2-yl]-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl]amino]acetic acid (PubChem CID 124926133) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is (2S)-2-methoxy-2-[[6-[(2R)-3-methylbutan-2-yl]-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-methoxy-2-[[6-[(2R)-3-methylbutan-2-yl]-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl]amino]acetic acid
PubChem CID124926133
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC Name(2S)-2-methoxy-2-[[6-[(2R)-3-methylbutan-2-yl]-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl]amino]acetic acid
SMILESCO[C@H](Nn1c(SC)nnc([C@H](C)C(C)C)c1=O)C(=O)O
InChIInChI=1S/C12H20N4O4S/c1-6(2)7(3)8-10(17)16(12(21-5)14-13-8)15-9(20-4)11(18)19/h6-7,9,15H,1-5H3,(H,18,19)/t7-,9+/m1/s1
InChIKeyGMRPDTMFLQNIAF-APPZFPTMSA-N
XLogP0.72
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methoxy-2-[[6-[(2R)-3-methylbutan-2-yl]-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl]amino]acetic acid?
The IUPAC name of (2S)-2-methoxy-2-[[6-[(2R)-3-methylbutan-2-yl]-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl]amino]acetic acid (CID 124926133) is (2S)-2-methoxy-2-[[6-[(2R)-3-methylbutan-2-yl]-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl]amino]acetic acid.
What is the SMILES notation for (2S)-2-methoxy-2-[[6-[(2R)-3-methylbutan-2-yl]-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl]amino]acetic acid?
The canonical SMILES for (2S)-2-methoxy-2-[[6-[(2R)-3-methylbutan-2-yl]-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl]amino]acetic acid is CO[C@H](Nn1c(SC)nnc([C@H](C)C(C)C)c1=O)C(=O)O.
What is the InChIKey of (2S)-2-methoxy-2-[[6-[(2R)-3-methylbutan-2-yl]-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl]amino]acetic acid?
The InChIKey is GMRPDTMFLQNIAF-APPZFPTMSA-N. The full InChI is InChI=1S/C12H20N4O4S/c1-6(2)7(3)8-10(17)16(12(21-5)14-13-8)15-9(20-4)11(18)19/h6-7,9,15H,1-5H3,(H,18,19)/t7-,9+/m1/s1.
What are the key properties of (2S)-2-methoxy-2-[[6-[(2R)-3-methylbutan-2-yl]-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl]amino]acetic acid?
(2S)-2-methoxy-2-[[6-[(2R)-3-methylbutan-2-yl]-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl]amino]acetic acid has a molecular weight of 316.38 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methoxy-2-[[6-[(2R)-3-methylbutan-2-yl]-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl]amino]acetic acid is sourced from PubChem (CID 124926133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).