3-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]propanoic acid

C13H25N3O3 — CID 61160075

IUPAC3-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]propanoic acid
SMILESCC(C)(C)[C@H](N)C(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C13H25N3O3/c1-13(2,3)11(14)12(19)16-8-6-15(7-9-16)5-4-10(17)18/h11H,4-9,14H2,1-3H3,(H,17,18)/t11-/m1/s1
InChIKeyFKUBGBHWXJAQSN-LLVKDONJSA-N
MW271.36 g/mol
LogP-0.02
Rot. Bonds4

About 3-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]propanoic acid

3-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]propanoic acid (PubChem CID 61160075) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]propanoic acid
PubChem CID61160075
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name3-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]propanoic acid
SMILESCC(C)(C)[C@H](N)C(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C13H25N3O3/c1-13(2,3)11(14)12(19)16-8-6-15(7-9-16)5-4-10(17)18/h11H,4-9,14H2,1-3H3,(H,17,18)/t11-/m1/s1
InChIKeyFKUBGBHWXJAQSN-LLVKDONJSA-N
XLogP-0.02
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2R)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]acetic acid
CID 113353402
3-[4-[2-(aminomethyl)-3-methylbutanoyl]piperazin-1-yl]propanoic acid
CID 65228752
(2S)-2-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 61164959
3-[4-(2,4-diamino-4-oxobutanoyl)piperazin-1-yl]propanoic acid
CID 61162188
(2R)-2-amino-3,3-dimethyl-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one
CID 113353381
2-[4-(2-amino-3,3-dimethylbutanoyl)piperazin-1-yl]-N-methylacetamide
CID 76895214
2-[4-[(2R)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 103929106
2-amino-1-(4-benzylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 76892322
(2S)-2-amino-3,3-dimethyl-1-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]butan-1-one
CID 119887954
(2S)-2-amino-3,3-dimethyl-1-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119752100
(2S)-2-amino-3,3-dimethyl-1-[4-(3-methylbutanoyl)piperazin-1-yl]butan-1-one
CID 61163008
2-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]-N-propylacetamide
CID 61165020

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]propanoic acid (CID 61160075) is 3-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]propanoic acid is CC(C)(C)[C@H](N)C(=O)N1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]propanoic acid?
The InChIKey is FKUBGBHWXJAQSN-LLVKDONJSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-13(2,3)11(14)12(19)16-8-6-15(7-9-16)5-4-10(17)18/h11H,4-9,14H2,1-3H3,(H,17,18)/t11-/m1/s1.
What are the key properties of 3-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]propanoic acid?
3-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]propanoic acid has a molecular weight of 271.36 g/mol, XLogP of -0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S)-2-amino-3,3-dimethylbutanoyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 61160075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).