2-[4-[(2S)-2-amino-4-methylpentanoyl]piperazin-1-yl]propanoic acid

C13H25N3O3 — CID 62311109

IUPAC2-[4-[(2S)-2-amino-4-methylpentanoyl]piperazin-1-yl]propanoic acid
SMILESCC(C)C[C@H](N)C(=O)N1CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C13H25N3O3/c1-9(2)8-11(14)12(17)16-6-4-15(5-7-16)10(3)13(18)19/h9-11H,4-8,14H2,1-3H3,(H,18,19)/t10?,11-/m0/s1
InChIKeyYQNZGPKBHYKJPX-DTIOYNMSSA-N
MW271.36 g/mol
LogP-0.02
Rot. Bonds5

About 2-[4-[(2S)-2-amino-4-methylpentanoyl]piperazin-1-yl]propanoic acid

2-[4-[(2S)-2-amino-4-methylpentanoyl]piperazin-1-yl]propanoic acid (PubChem CID 62311109) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[4-[(2S)-2-amino-4-methylpentanoyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(2S)-2-amino-4-methylpentanoyl]piperazin-1-yl]propanoic acid
PubChem CID62311109
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name2-[4-[(2S)-2-amino-4-methylpentanoyl]piperazin-1-yl]propanoic acid
SMILESCC(C)C[C@H](N)C(=O)N1CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C13H25N3O3/c1-9(2)8-11(14)12(17)16-6-4-15(5-7-16)10(3)13(18)19/h9-11H,4-8,14H2,1-3H3,(H,18,19)/t10?,11-/m0/s1
InChIKeyYQNZGPKBHYKJPX-DTIOYNMSSA-N
XLogP-0.02
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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-amino-4-methyl-1-pyrrolidin-1-ylpentan-1-one
CID 20500850
(2S)-2-amino-4-methyl-1-piperidin-1-ylpentan-1-one
CID 22690990
4-[(2S)-2-amino-4-methylpentanoyl]piperazine-1-sulfonamide
CID 61157441
4-[(2S)-2-amino-4-methylpentanoyl]-N,N-diethylpiperazine-1-carboxamide
CID 61162840
2-[4-(2,2-difluoroacetyl)piperazin-1-yl]propanoic acid
CID 103513248
2-amino-1-(4-hydroxypiperidin-1-yl)-4-methylpentan-1-one;hydrochloride
CID 47003200
(2S)-2-amino-4-methyl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
CID 61259797
(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)propanoic acid
CID 94396893
(2S)-2-amino-1-[4-[2-(diethylamino)acetyl]piperazin-1-yl]-4-methylpentan-1-one
CID 119875981
1-[(2R)-2-amino-4-methylpentanoyl]-4-ethylpiperidine-4-carboxylic acid
CID 104903454
2-(4-propan-2-ylpiperazin-1-yl)propanoic acid
CID 43585425
2-[4-(2-cyclopropylpropanoyl)piperazin-1-yl]propanoic acid
CID 83147517

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-amino-4-methylpentanoyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-[(2S)-2-amino-4-methylpentanoyl]piperazin-1-yl]propanoic acid (CID 62311109) is 2-[4-[(2S)-2-amino-4-methylpentanoyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[(2S)-2-amino-4-methylpentanoyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[(2S)-2-amino-4-methylpentanoyl]piperazin-1-yl]propanoic acid is CC(C)C[C@H](N)C(=O)N1CCN(C(C)C(=O)O)CC1.
What is the InChIKey of 2-[4-[(2S)-2-amino-4-methylpentanoyl]piperazin-1-yl]propanoic acid?
The InChIKey is YQNZGPKBHYKJPX-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-9(2)8-11(14)12(17)16-6-4-15(5-7-16)10(3)13(18)19/h9-11H,4-8,14H2,1-3H3,(H,18,19)/t10?,11-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-amino-4-methylpentanoyl]piperazin-1-yl]propanoic acid?
2-[4-[(2S)-2-amino-4-methylpentanoyl]piperazin-1-yl]propanoic acid has a molecular weight of 271.36 g/mol, XLogP of -0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-amino-4-methylpentanoyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 62311109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).