3-methyl-2-[[(3-oxo-4-propylpyrazin-2-yl)amino]methyl]butanoic acid

C13H21N3O3 — CID 65226703

IUPAC3-methyl-2-[[(3-oxo-4-propylpyrazin-2-yl)amino]methyl]butanoic acid
SMILESCCCn1ccnc(NCC(C(=O)O)C(C)C)c1=O
InChIInChI=1S/C13H21N3O3/c1-4-6-16-7-5-14-11(12(16)17)15-8-10(9(2)3)13(18)19/h5,7,9-10H,4,6,8H2,1-3H3,(H,14,15)(H,18,19)
InChIKeyYPEDVXZVSJPZAF-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.42
Rot. Bonds7

About 3-methyl-2-[[(3-oxo-4-propylpyrazin-2-yl)amino]methyl]butanoic acid

3-methyl-2-[[(3-oxo-4-propylpyrazin-2-yl)amino]methyl]butanoic acid (PubChem CID 65226703) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-methyl-2-[[(3-oxo-4-propylpyrazin-2-yl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[(3-oxo-4-propylpyrazin-2-yl)amino]methyl]butanoic acid
PubChem CID65226703
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name3-methyl-2-[[(3-oxo-4-propylpyrazin-2-yl)amino]methyl]butanoic acid
SMILESCCCn1ccnc(NCC(C(=O)O)C(C)C)c1=O
InChIInChI=1S/C13H21N3O3/c1-4-6-16-7-5-14-11(12(16)17)15-8-10(9(2)3)13(18)19/h5,7,9-10H,4,6,8H2,1-3H3,(H,14,15)(H,18,19)
InChIKeyYPEDVXZVSJPZAF-UHFFFAOYSA-N
XLogP1.42
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(4-ethyl-3-oxopyrazin-2-yl)amino]methyl]-3-methylbutanoic acid
CID 65226468
2-methyl-4-[(3-oxo-4-propylpyrazin-2-yl)amino]butanoic acid
CID 80539578
2-[[(4-cyclopropyl-3-oxopyrazin-2-yl)amino]methyl]-3-methylbutanoic acid
CID 65226552
3-[(2-hydroxy-2-phenylethyl)amino]-1-propylpyrazin-2-one
CID 62940894
3-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-1-propylpyrazin-2-one
CID 106435749
3-[(2,3-dihydroxy-2-methylpropyl)amino]-1-propylpyrazin-2-one
CID 66168864
6-[(3-oxo-4-propylpyrazin-2-yl)amino]hexanoic acid
CID 62938901
3-[[2-(4-aminophenyl)-2-hydroxyethyl]amino]-1-propylpyrazin-2-one
CID 62929894
4-[(3-oxo-4-propylpyrazin-2-yl)amino]butanamide
CID 62940196
3-(4-chloropentylamino)-1-propylpyrazin-2-one
CID 106124558
2-[(3-oxo-4-propylpyrazin-2-yl)amino]ethylurea
CID 83113430
3-(3-chloropropylamino)-1-propylpyrazin-2-one
CID 65030283

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(3-oxo-4-propylpyrazin-2-yl)amino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[(3-oxo-4-propylpyrazin-2-yl)amino]methyl]butanoic acid (CID 65226703) is 3-methyl-2-[[(3-oxo-4-propylpyrazin-2-yl)amino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[(3-oxo-4-propylpyrazin-2-yl)amino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[(3-oxo-4-propylpyrazin-2-yl)amino]methyl]butanoic acid is CCCn1ccnc(NCC(C(=O)O)C(C)C)c1=O.
What is the InChIKey of 3-methyl-2-[[(3-oxo-4-propylpyrazin-2-yl)amino]methyl]butanoic acid?
The InChIKey is YPEDVXZVSJPZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-4-6-16-7-5-14-11(12(16)17)15-8-10(9(2)3)13(18)19/h5,7,9-10H,4,6,8H2,1-3H3,(H,14,15)(H,18,19).
What are the key properties of 3-methyl-2-[[(3-oxo-4-propylpyrazin-2-yl)amino]methyl]butanoic acid?
3-methyl-2-[[(3-oxo-4-propylpyrazin-2-yl)amino]methyl]butanoic acid has a molecular weight of 267.33 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(3-oxo-4-propylpyrazin-2-yl)amino]methyl]butanoic acid is sourced from PubChem (CID 65226703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).