3-[1-(2,4-diamino-4-oxobutanoyl)piperidin-4-yl]propanoic acid

C12H21N3O4 — CID 62215546

IUPAC3-[1-(2,4-diamino-4-oxobutanoyl)piperidin-4-yl]propanoic acid
SMILESNC(=O)CC(N)C(=O)N1CCC(CCC(=O)O)CC1
InChIInChI=1S/C12H21N3O4/c13-9(7-10(14)16)12(19)15-5-3-8(4-6-15)1-2-11(17)18/h8-9H,1-7,13H2,(H2,14,16)(H,17,18)
InChIKeyQFYIABPGNLEFRI-UHFFFAOYSA-N
MW271.32 g/mol
LogP-0.71
Rot. Bonds6

About 3-[1-(2,4-diamino-4-oxobutanoyl)piperidin-4-yl]propanoic acid

3-[1-(2,4-diamino-4-oxobutanoyl)piperidin-4-yl]propanoic acid (PubChem CID 62215546) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-[1-(2,4-diamino-4-oxobutanoyl)piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2,4-diamino-4-oxobutanoyl)piperidin-4-yl]propanoic acid
PubChem CID62215546
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name3-[1-(2,4-diamino-4-oxobutanoyl)piperidin-4-yl]propanoic acid
SMILESNC(=O)CC(N)C(=O)N1CCC(CCC(=O)O)CC1
InChIInChI=1S/C12H21N3O4/c13-9(7-10(14)16)12(19)15-5-3-8(4-6-15)1-2-11(17)18/h8-9H,1-7,13H2,(H2,14,16)(H,17,18)
InChIKeyQFYIABPGNLEFRI-UHFFFAOYSA-N
XLogP-0.71
TPSA126.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]propanoic acid
CID 62215529
3-[4-(2,4-diamino-4-oxobutanoyl)piperazin-1-yl]propanoic acid
CID 61162188
3-[1-[(2S)-2-aminopentanoyl]pyrrolidin-3-yl]propanoic acid
CID 103870649
3-amino-4-(4-tert-butylpiperidin-1-yl)-4-oxobutanamide;hydrochloride
CID 119957116
3-amino-4-oxo-4-(4-propylazepan-1-yl)butanoic acid
CID 64895189
3-amino-4-(4-cyclopropylpiperazin-1-yl)-4-oxobutanamide
CID 54874302
3-[1-(2-methoxypropanoyl)piperidin-4-yl]propanoic acid
CID 112568653
3-[1-[(2-amino-2-oxoethyl)-propan-2-ylcarbamoyl]piperidin-4-yl]propanoic acid
CID 62210644
3-[1-(4-amino-3-methylbutanoyl)piperidin-4-yl]propanoic acid
CID 81087927
ethyl 1-(2,4-diamino-4-oxobutanoyl)piperidine-4-carboxylate
CID 60846566
3-amino-4-[4-(2-hydroxyethoxy)piperidin-1-yl]-4-oxobutanamide
CID 82695564
3-amino-4-oxo-4-(4-propan-2-ylazepan-1-yl)butanamide;hydrochloride
CID 119957428

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-diamino-4-oxobutanoyl)piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-(2,4-diamino-4-oxobutanoyl)piperidin-4-yl]propanoic acid (CID 62215546) is 3-[1-(2,4-diamino-4-oxobutanoyl)piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2,4-diamino-4-oxobutanoyl)piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(2,4-diamino-4-oxobutanoyl)piperidin-4-yl]propanoic acid is NC(=O)CC(N)C(=O)N1CCC(CCC(=O)O)CC1.
What is the InChIKey of 3-[1-(2,4-diamino-4-oxobutanoyl)piperidin-4-yl]propanoic acid?
The InChIKey is QFYIABPGNLEFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c13-9(7-10(14)16)12(19)15-5-3-8(4-6-15)1-2-11(17)18/h8-9H,1-7,13H2,(H2,14,16)(H,17,18).
What are the key properties of 3-[1-(2,4-diamino-4-oxobutanoyl)piperidin-4-yl]propanoic acid?
3-[1-(2,4-diamino-4-oxobutanoyl)piperidin-4-yl]propanoic acid has a molecular weight of 271.32 g/mol, XLogP of -0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-diamino-4-oxobutanoyl)piperidin-4-yl]propanoic acid is sourced from PubChem (CID 62215546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).