(2S)-2-amino-4-[[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]butanoic acid

C13H24N4O4 — CID 67154918

IUPAC(2S)-2-amino-4-[[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]butanoic acid
SMILESCN1CCN(C(=O)CCC(=O)NCC[C@H](N)C(=O)O)CC1
InChIInChI=1S/C13H24N4O4/c1-16-6-8-17(9-7-16)12(19)3-2-11(18)15-5-4-10(14)13(20)21/h10H,2-9,14H2,1H3,(H,15,18)(H,20,21)/t10-/m0/s1
InChIKeyAJNSIQCEYMXUIJ-JTQLQIEISA-N
MW300.36 g/mol
LogP-1.54
Rot. Bonds7

About (2S)-2-amino-4-[[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]butanoic acid

(2S)-2-amino-4-[[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]butanoic acid (PubChem CID 67154918) has the molecular formula C13H24N4O4 and a molecular weight of 300.36 g/mol. Its IUPAC name is (2S)-2-amino-4-[[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]butanoic acid
PubChem CID67154918
Molecular FormulaC13H24N4O4
Molecular Weight300.36 g/mol
Exact Mass300.18
IUPAC Name(2S)-2-amino-4-[[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]butanoic acid
SMILESCN1CCN(C(=O)CCC(=O)NCC[C@H](N)C(=O)O)CC1
InChIInChI=1S/C13H24N4O4/c1-16-6-8-17(9-7-16)12(19)3-2-11(18)15-5-4-10(14)13(20)21/h10H,2-9,14H2,1H3,(H,15,18)(H,20,21)/t10-/m0/s1
InChIKeyAJNSIQCEYMXUIJ-JTQLQIEISA-N
XLogP-1.54
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 5-1.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]butanoic acid (CID 67154918) is (2S)-2-amino-4-[[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]butanoic acid is CN1CCN(C(=O)CCC(=O)NCC[C@H](N)C(=O)O)CC1.
What is the InChIKey of (2S)-2-amino-4-[[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]butanoic acid?
The InChIKey is AJNSIQCEYMXUIJ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H24N4O4/c1-16-6-8-17(9-7-16)12(19)3-2-11(18)15-5-4-10(14)13(20)21/h10H,2-9,14H2,1H3,(H,15,18)(H,20,21)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-4-[[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]butanoic acid?
(2S)-2-amino-4-[[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]butanoic acid has a molecular weight of 300.36 g/mol, XLogP of -1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]amino]butanoic acid is sourced from PubChem (CID 67154918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).