2-amino-3-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]sulfanylpropanoic acid

C11H18N4O3S — CID 43385512

IUPAC2-amino-3-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]sulfanylpropanoic acid
SMILESCc1nn(C)c(C)c1NC(=O)CSCC(N)C(=O)O
InChIInChI=1S/C11H18N4O3S/c1-6-10(7(2)15(3)14-6)13-9(16)5-19-4-8(12)11(17)18/h8H,4-5,12H2,1-3H3,(H,13,16)(H,17,18)
InChIKeyNXFKVNZVDAXFBO-UHFFFAOYSA-N
MW286.36 g/mol
LogP0.12
Rot. Bonds6

About 2-amino-3-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]sulfanylpropanoic acid

2-amino-3-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]sulfanylpropanoic acid (PubChem CID 43385512) has the molecular formula C11H18N4O3S and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-amino-3-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]sulfanylpropanoic acid
PubChem CID43385512
Molecular FormulaC11H18N4O3S
Molecular Weight286.36 g/mol
Exact Mass286.11
IUPAC Name2-amino-3-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]sulfanylpropanoic acid
SMILESCc1nn(C)c(C)c1NC(=O)CSCC(N)C(=O)O
InChIInChI=1S/C11H18N4O3S/c1-6-10(7(2)15(3)14-6)13-9(16)5-19-4-8(12)11(17)18/h8H,4-5,12H2,1-3H3,(H,13,16)(H,17,18)
InChIKeyNXFKVNZVDAXFBO-UHFFFAOYSA-N
XLogP0.12
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-amino-3-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]sulfanylpropanoic acid with MolForge

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Related Compounds

2-(2-aminoethylsulfanyl)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 43249575
2-methylsulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 47006977
(2R)-2-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]amino]propanoic acid
CID 83193828
2-amino-4-methyl-N-(1,3,5-trimethylpyrazol-4-yl)pentanamide
CID 61252272
2-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]amino]pentanoic acid
CID 43631836
(2R)-2-amino-3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 61141655
(2S)-2-amino-3-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 107773488
3-amino-3-phenyl-N-(1,3,5-trimethylpyrazol-4-yl)propanamide;hydrochloride
CID 119949012
4-hydroxy-N-(1,3,5-trimethylpyrazol-4-yl)pentanamide
CID 79192900
2-methoxy-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 60717287
(2S)-2-amino-3-[(4-chloro-1,3-dimethylpyrazol-5-yl)methylsulfanyl]propanoic acid
CID 107773689
2-(3-amino-2-methylphenyl)sulfanyl-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 79128373

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]sulfanylpropanoic acid (CID 43385512) is 2-amino-3-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]sulfanylpropanoic acid is Cc1nn(C)c(C)c1NC(=O)CSCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]sulfanylpropanoic acid?
The InChIKey is NXFKVNZVDAXFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3S/c1-6-10(7(2)15(3)14-6)13-9(16)5-19-4-8(12)11(17)18/h8H,4-5,12H2,1-3H3,(H,13,16)(H,17,18).
What are the key properties of 2-amino-3-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]sulfanylpropanoic acid?
2-amino-3-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]sulfanylpropanoic acid has a molecular weight of 286.36 g/mol, XLogP of 0.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43385512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).