3-amino-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid

C9H18N4O3 — CID 83016089

IUPAC3-amino-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid
SMILESCN1CCN(NC(=O)C(N)CC(=O)O)CC1
InChIInChI=1S/C9H18N4O3/c1-12-2-4-13(5-3-12)11-9(16)7(10)6-8(14)15/h7H,2-6,10H2,1H3,(H,11,16)(H,14,15)
InChIKeyUYCVHBYRXPIGAQ-UHFFFAOYSA-N
MW230.27 g/mol
LogP-1.93
Rot. Bonds4

About 3-amino-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid

3-amino-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid (PubChem CID 83016089) has the molecular formula C9H18N4O3 and a molecular weight of 230.27 g/mol. Its IUPAC name is 3-amino-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid
PubChem CID83016089
Molecular FormulaC9H18N4O3
Molecular Weight230.27 g/mol
Exact Mass230.14
IUPAC Name3-amino-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid
SMILESCN1CCN(NC(=O)C(N)CC(=O)O)CC1
InChIInChI=1S/C9H18N4O3/c1-12-2-4-13(5-3-12)11-9(16)7(10)6-8(14)15/h7H,2-6,10H2,1H3,(H,11,16)(H,14,15)
InChIKeyUYCVHBYRXPIGAQ-UHFFFAOYSA-N
XLogP-1.93
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 5-1.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid (CID 83016089) is 3-amino-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid is CN1CCN(NC(=O)C(N)CC(=O)O)CC1.
What is the InChIKey of 3-amino-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid?
The InChIKey is UYCVHBYRXPIGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O3/c1-12-2-4-13(5-3-12)11-9(16)7(10)6-8(14)15/h7H,2-6,10H2,1H3,(H,11,16)(H,14,15).
What are the key properties of 3-amino-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid?
3-amino-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid has a molecular weight of 230.27 g/mol, XLogP of -1.93, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(4-methylpiperazin-1-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 83016089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).