(2S)-2-amino-4-[3-(4-methylpiperazin-1-yl)propanoylamino]butanoic acid

C12H24N4O3 — CID 67329344

IUPAC(2S)-2-amino-4-[3-(4-methylpiperazin-1-yl)propanoylamino]butanoic acid
SMILESCN1CCN(CCC(=O)NCC[C@H](N)C(=O)O)CC1
InChIInChI=1S/C12H24N4O3/c1-15-6-8-16(9-7-15)5-3-11(17)14-4-2-10(13)12(18)19/h10H,2-9,13H2,1H3,(H,14,17)(H,18,19)/t10-/m0/s1
InChIKeyAJNPBMDQLPXYMZ-JTQLQIEISA-N
MW272.35 g/mol
LogP-1.46
Rot. Bonds7

About (2S)-2-amino-4-[3-(4-methylpiperazin-1-yl)propanoylamino]butanoic acid

(2S)-2-amino-4-[3-(4-methylpiperazin-1-yl)propanoylamino]butanoic acid (PubChem CID 67329344) has the molecular formula C12H24N4O3 and a molecular weight of 272.35 g/mol. Its IUPAC name is (2S)-2-amino-4-[3-(4-methylpiperazin-1-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[3-(4-methylpiperazin-1-yl)propanoylamino]butanoic acid
PubChem CID67329344
Molecular FormulaC12H24N4O3
Molecular Weight272.35 g/mol
Exact Mass272.18
IUPAC Name(2S)-2-amino-4-[3-(4-methylpiperazin-1-yl)propanoylamino]butanoic acid
SMILESCN1CCN(CCC(=O)NCC[C@H](N)C(=O)O)CC1
InChIInChI=1S/C12H24N4O3/c1-15-6-8-16(9-7-15)5-3-11(17)14-4-2-10(13)12(18)19/h10H,2-9,13H2,1H3,(H,14,17)(H,18,19)/t10-/m0/s1
InChIKeyAJNPBMDQLPXYMZ-JTQLQIEISA-N
XLogP-1.46
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 5-1.46
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-[3-(4-methylpiperazin-1-yl)propanoylamino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[3-(4-methylpiperazin-1-yl)propanoylamino]butanoic acid (CID 67329344) is (2S)-2-amino-4-[3-(4-methylpiperazin-1-yl)propanoylamino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[3-(4-methylpiperazin-1-yl)propanoylamino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[3-(4-methylpiperazin-1-yl)propanoylamino]butanoic acid is CN1CCN(CCC(=O)NCC[C@H](N)C(=O)O)CC1.
What is the InChIKey of (2S)-2-amino-4-[3-(4-methylpiperazin-1-yl)propanoylamino]butanoic acid?
The InChIKey is AJNPBMDQLPXYMZ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H24N4O3/c1-15-6-8-16(9-7-15)5-3-11(17)14-4-2-10(13)12(18)19/h10H,2-9,13H2,1H3,(H,14,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-4-[3-(4-methylpiperazin-1-yl)propanoylamino]butanoic acid?
(2S)-2-amino-4-[3-(4-methylpiperazin-1-yl)propanoylamino]butanoic acid has a molecular weight of 272.35 g/mol, XLogP of -1.46, 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-[3-(4-methylpiperazin-1-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 67329344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).