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

C12H19N3O3 — CID 80539578

IUPAC2-methyl-4-[(3-oxo-4-propylpyrazin-2-yl)amino]butanoic acid
SMILESCCCn1ccnc(NCCC(C)C(=O)O)c1=O
InChIInChI=1S/C12H19N3O3/c1-3-7-15-8-6-14-10(11(15)16)13-5-4-9(2)12(17)18/h6,8-9H,3-5,7H2,1-2H3,(H,13,14)(H,17,18)
InChIKeyBVZVWLFOVSIPLM-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.18
Rot. Bonds7

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

2-methyl-4-[(3-oxo-4-propylpyrazin-2-yl)amino]butanoic acid (PubChem CID 80539578) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-methyl-4-[(3-oxo-4-propylpyrazin-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[(3-oxo-4-propylpyrazin-2-yl)amino]butanoic acid
PubChem CID80539578
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-methyl-4-[(3-oxo-4-propylpyrazin-2-yl)amino]butanoic acid
SMILESCCCn1ccnc(NCCC(C)C(=O)O)c1=O
InChIInChI=1S/C12H19N3O3/c1-3-7-15-8-6-14-10(11(15)16)13-5-4-9(2)12(17)18/h6,8-9H,3-5,7H2,1-2H3,(H,13,14)(H,17,18)
InChIKeyBVZVWLFOVSIPLM-UHFFFAOYSA-N
XLogP1.18
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chloropentylamino)-1-propylpyrazin-2-one
CID 106124558
3-methyl-2-[[(3-oxo-4-propylpyrazin-2-yl)amino]methyl]butanoic acid
CID 65226703
6-[(3-oxo-4-propylpyrazin-2-yl)amino]hexanoic acid
CID 62938901
4-[(3-oxo-4-propylpyrazin-2-yl)amino]butanamide
CID 62940196
2-[(3-oxo-4-propylpyrazin-2-yl)amino]ethylurea
CID 83113430
3-[2-(3-methylbutoxy)ethylamino]-1-propylpyrazin-2-one
CID 62927925
3-(3-chloropropylamino)-1-propylpyrazin-2-one
CID 65030283
2-methyl-4-[(1-methylimidazol-2-yl)amino]butanoic acid
CID 80539688
3-(5-chloropentylamino)-1-propylpyrazin-2-one
CID 107320514
5-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]-2-methylpentanoic acid
CID 104683131
3-[(2-hydroxy-2-phenylethyl)amino]-1-propylpyrazin-2-one
CID 62940894
N-cyclopropyl-4-[(3-oxo-4-propylpyrazin-2-yl)amino]butanamide
CID 79400978

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(3-oxo-4-propylpyrazin-2-yl)amino]butanoic acid?
The IUPAC name of 2-methyl-4-[(3-oxo-4-propylpyrazin-2-yl)amino]butanoic acid (CID 80539578) is 2-methyl-4-[(3-oxo-4-propylpyrazin-2-yl)amino]butanoic acid.
What is the SMILES notation for 2-methyl-4-[(3-oxo-4-propylpyrazin-2-yl)amino]butanoic acid?
The canonical SMILES for 2-methyl-4-[(3-oxo-4-propylpyrazin-2-yl)amino]butanoic acid is CCCn1ccnc(NCCC(C)C(=O)O)c1=O.
What is the InChIKey of 2-methyl-4-[(3-oxo-4-propylpyrazin-2-yl)amino]butanoic acid?
The InChIKey is BVZVWLFOVSIPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-3-7-15-8-6-14-10(11(15)16)13-5-4-9(2)12(17)18/h6,8-9H,3-5,7H2,1-2H3,(H,13,14)(H,17,18).
What are the key properties of 2-methyl-4-[(3-oxo-4-propylpyrazin-2-yl)amino]butanoic acid?
2-methyl-4-[(3-oxo-4-propylpyrazin-2-yl)amino]butanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(3-oxo-4-propylpyrazin-2-yl)amino]butanoic acid is sourced from PubChem (CID 80539578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).