(2S)-2-(methylamino)-6-(4-methylpiperazin-1-yl)hexanoic acid

C12H25N3O2 — CID 167175161

IUPAC(2S)-2-(methylamino)-6-(4-methylpiperazin-1-yl)hexanoic acid
SMILESCN[C@@H](CCCCN1CCN(C)CC1)C(=O)O
InChIInChI=1S/C12H25N3O2/c1-13-11(12(16)17)5-3-4-6-15-9-7-14(2)8-10-15/h11,13H,3-10H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyNWAKUJZILGAOQX-NSHDSACASA-N
MW243.35 g/mol
LogP0.08
Rot. Bonds7

About (2S)-2-(methylamino)-6-(4-methylpiperazin-1-yl)hexanoic acid

(2S)-2-(methylamino)-6-(4-methylpiperazin-1-yl)hexanoic acid (PubChem CID 167175161) has the molecular formula C12H25N3O2 and a molecular weight of 243.35 g/mol. Its IUPAC name is (2S)-2-(methylamino)-6-(4-methylpiperazin-1-yl)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-(methylamino)-6-(4-methylpiperazin-1-yl)hexanoic acid
PubChem CID167175161
Molecular FormulaC12H25N3O2
Molecular Weight243.35 g/mol
Exact Mass243.19
IUPAC Name(2S)-2-(methylamino)-6-(4-methylpiperazin-1-yl)hexanoic acid
SMILESCN[C@@H](CCCCN1CCN(C)CC1)C(=O)O
InChIInChI=1S/C12H25N3O2/c1-13-11(12(16)17)5-3-4-6-15-9-7-14(2)8-10-15/h11,13H,3-10H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyNWAKUJZILGAOQX-NSHDSACASA-N
XLogP0.08
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-6-[[4-(2-hydroxyethyl)piperazine-1-carbonyl]amino]-2-(methylamino)hexanoic acid
CID 169025383
2-(methylamino)-4-morpholin-4-ylbutanoic acid
CID 63029138
(2S)-2,6-bis[[2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]hexanoic acid
CID 59921848
2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-3-sulfanylpropanoic acid
CID 74372004
6-methyl-2-(methylamino)heptanoic acid
CID 91290146
2-[3-(4-methylpiperazin-1-yl)propylamino]propanoic acid
CID 66172084
bis((2R)-2-[5-(4-methylpiperazin-1-yl)pentanoylamino]-3-sulfanylpropanoic acid);hydrobromide
CID 24952539
(2S)-6-amino-2-(methylamino)hexanoic acid;dihydrochloride
CID 22872767
(4S)-9-(4-methylpiperazin-1-yl)nonan-4-ol
CID 144712129
4-(1,3-dihydroisoindol-2-yl)-2-(methylamino)butanoic acid
CID 63055046
2-methyl-5-pyrrolidin-1-ylpentanoic acid
CID 104686947
(2S)-6-amino-2-(methylamino)-6-oxohexanoic acid
CID 177277672

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-6-(4-methylpiperazin-1-yl)hexanoic acid?
The IUPAC name of (2S)-2-(methylamino)-6-(4-methylpiperazin-1-yl)hexanoic acid (CID 167175161) is (2S)-2-(methylamino)-6-(4-methylpiperazin-1-yl)hexanoic acid.
What is the SMILES notation for (2S)-2-(methylamino)-6-(4-methylpiperazin-1-yl)hexanoic acid?
The canonical SMILES for (2S)-2-(methylamino)-6-(4-methylpiperazin-1-yl)hexanoic acid is CN[C@@H](CCCCN1CCN(C)CC1)C(=O)O.
What is the InChIKey of (2S)-2-(methylamino)-6-(4-methylpiperazin-1-yl)hexanoic acid?
The InChIKey is NWAKUJZILGAOQX-NSHDSACASA-N. The full InChI is InChI=1S/C12H25N3O2/c1-13-11(12(16)17)5-3-4-6-15-9-7-14(2)8-10-15/h11,13H,3-10H2,1-2H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-6-(4-methylpiperazin-1-yl)hexanoic acid?
(2S)-2-(methylamino)-6-(4-methylpiperazin-1-yl)hexanoic acid has a molecular weight of 243.35 g/mol, XLogP of 0.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-6-(4-methylpiperazin-1-yl)hexanoic acid is sourced from PubChem (CID 167175161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).