(2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoic acid

C9H17N3O3 — CID 67154193

IUPAC(2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
SMILESCN1CCN(C(=O)C[C@H](N)C(=O)O)CC1
InChIInChI=1S/C9H17N3O3/c1-11-2-4-12(5-3-11)8(13)6-7(10)9(14)15/h7H,2-6,10H2,1H3,(H,14,15)/t7-/m0/s1
InChIKeyPIJWQHSMSMSHHA-ZETCQYMHSA-N
MW215.25 g/mol
LogP-1.44
Rot. Bonds3

About (2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoic acid

(2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoic acid (PubChem CID 67154193) has the molecular formula C9H17N3O3 and a molecular weight of 215.25 g/mol. Its IUPAC name is (2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
PubChem CID67154193
Molecular FormulaC9H17N3O3
Molecular Weight215.25 g/mol
Exact Mass215.13
IUPAC Name(2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
SMILESCN1CCN(C(=O)C[C@H](N)C(=O)O)CC1
InChIInChI=1S/C9H17N3O3/c1-11-2-4-12(5-3-11)8(13)6-7(10)9(14)15/h7H,2-6,10H2,1H3,(H,14,15)/t7-/m0/s1
InChIKeyPIJWQHSMSMSHHA-ZETCQYMHSA-N
XLogP-1.44
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 5-1.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoic acid (CID 67154193) is (2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoic acid is CN1CCN(C(=O)C[C@H](N)C(=O)O)CC1.
What is the InChIKey of (2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
The InChIKey is PIJWQHSMSMSHHA-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17N3O3/c1-11-2-4-12(5-3-11)8(13)6-7(10)9(14)15/h7H,2-6,10H2,1H3,(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoic acid?
(2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoic acid has a molecular weight of 215.25 g/mol, XLogP of -1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(4-methylpiperazin-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 67154193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).