2-amino-4-(4-butan-2-ylpiperazin-1-yl)-2-methylpentanoic acid

C14H29N3O2 — CID 64703146

IUPAC2-amino-4-(4-butan-2-ylpiperazin-1-yl)-2-methylpentanoic acid
SMILESCCC(C)N1CCN(C(C)CC(C)(N)C(=O)O)CC1
InChIInChI=1S/C14H29N3O2/c1-5-11(2)16-6-8-17(9-7-16)12(3)10-14(4,15)13(18)19/h11-12H,5-10,15H2,1-4H3,(H,18,19)
InChIKeyPSXONEZMIITNMG-UHFFFAOYSA-N
MW271.40 g/mol
LogP0.98
Rot. Bonds6

About 2-amino-4-(4-butan-2-ylpiperazin-1-yl)-2-methylpentanoic acid

2-amino-4-(4-butan-2-ylpiperazin-1-yl)-2-methylpentanoic acid (PubChem CID 64703146) has the molecular formula C14H29N3O2 and a molecular weight of 271.40 g/mol. Its IUPAC name is 2-amino-4-(4-butan-2-ylpiperazin-1-yl)-2-methylpentanoic acid.

Molecular Properties

Compound Name2-amino-4-(4-butan-2-ylpiperazin-1-yl)-2-methylpentanoic acid
PubChem CID64703146
Molecular FormulaC14H29N3O2
Molecular Weight271.40 g/mol
Exact Mass271.23
IUPAC Name2-amino-4-(4-butan-2-ylpiperazin-1-yl)-2-methylpentanoic acid
SMILESCCC(C)N1CCN(C(C)CC(C)(N)C(=O)O)CC1
InChIInChI=1S/C14H29N3O2/c1-5-11(2)16-6-8-17(9-7-16)12(3)10-14(4,15)13(18)19/h11-12H,5-10,15H2,1-4H3,(H,18,19)
InChIKeyPSXONEZMIITNMG-UHFFFAOYSA-N
XLogP0.98
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methylpentanoic acid
CID 64705537
2-amino-4-(2-ethylmorpholin-4-yl)-2-methylpentanoic acid
CID 64709975
2-amino-2-methyl-4-(3-methylpiperidin-1-yl)pentanoic acid
CID 64725193
2-amino-2-methyl-4-pyrrolidin-1-ylpentanamide
CID 64726767
4-(4-butan-2-ylpiperazin-1-yl)-2,2-dimethylbutanoic acid
CID 65248291
2-amino-4-(dimethylamino)-2-methylpentanoic acid
CID 64725828
3-(4-butan-2-ylpiperazin-1-yl)butanehydrazide
CID 63573949
methyl 2-amino-4-(4-tert-butylpiperazin-1-yl)-2-methylpentanoate
CID 64709909
2-amino-4-ethyl-2-methylhexanoic acid;hydrochloride
CID 175042752
2-amino-4-hydroxy-2-methylhexanoic acid
CID 87771326
3-(4-butan-2-ylpiperazin-1-yl)-2-methylbutanoic acid
CID 79407769
2-bromo-1-(4-butan-2-ylpiperazin-1-yl)-2-methylpropan-1-one
CID 114328618

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-butan-2-ylpiperazin-1-yl)-2-methylpentanoic acid?
The IUPAC name of 2-amino-4-(4-butan-2-ylpiperazin-1-yl)-2-methylpentanoic acid (CID 64703146) is 2-amino-4-(4-butan-2-ylpiperazin-1-yl)-2-methylpentanoic acid.
What is the SMILES notation for 2-amino-4-(4-butan-2-ylpiperazin-1-yl)-2-methylpentanoic acid?
The canonical SMILES for 2-amino-4-(4-butan-2-ylpiperazin-1-yl)-2-methylpentanoic acid is CCC(C)N1CCN(C(C)CC(C)(N)C(=O)O)CC1.
What is the InChIKey of 2-amino-4-(4-butan-2-ylpiperazin-1-yl)-2-methylpentanoic acid?
The InChIKey is PSXONEZMIITNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O2/c1-5-11(2)16-6-8-17(9-7-16)12(3)10-14(4,15)13(18)19/h11-12H,5-10,15H2,1-4H3,(H,18,19).
What are the key properties of 2-amino-4-(4-butan-2-ylpiperazin-1-yl)-2-methylpentanoic acid?
2-amino-4-(4-butan-2-ylpiperazin-1-yl)-2-methylpentanoic acid has a molecular weight of 271.40 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-butan-2-ylpiperazin-1-yl)-2-methylpentanoic acid is sourced from PubChem (CID 64703146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).