2-[(3-aminopiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

C12H19N5O3 — CID 61403850

IUPAC2-[(3-aminopiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESNC1CCCN(C(=O)NC(Cc2cnc[nH]2)C(=O)O)C1
InChIInChI=1S/C12H19N5O3/c13-8-2-1-3-17(6-8)12(20)16-10(11(18)19)4-9-5-14-7-15-9/h5,7-8,10H,1-4,6,13H2,(H,14,15)(H,16,20)(H,18,19)
InChIKeyASOBMBXGBXAEKQ-UHFFFAOYSA-N
MW281.32 g/mol
LogP-0.46
Rot. Bonds4

About 2-[(3-aminopiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid

2-[(3-aminopiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 61403850) has the molecular formula C12H19N5O3 and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-[(3-aminopiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-[(3-aminopiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID61403850
Molecular FormulaC12H19N5O3
Molecular Weight281.32 g/mol
Exact Mass281.15
IUPAC Name2-[(3-aminopiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESNC1CCCN(C(=O)NC(Cc2cnc[nH]2)C(=O)O)C1
InChIInChI=1S/C12H19N5O3/c13-8-2-1-3-17(6-8)12(20)16-10(11(18)19)4-9-5-14-7-15-9/h5,7-8,10H,1-4,6,13H2,(H,14,15)(H,16,20)(H,18,19)
InChIKeyASOBMBXGBXAEKQ-UHFFFAOYSA-N
XLogP-0.46
TPSA124.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 5-0.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104895160
(2S)-2-[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 62063812
3-(1H-imidazol-5-yl)-2-(pyrrolidine-1-carbonylamino)propanoic acid
CID 61188935
(2R)-2-[[3-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104895317
(2S)-3-(1H-imidazol-5-yl)-2-(piperidine-1-carbonylamino)propanoic acid
CID 61182505
2-[(3-hydroxypyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 62944009
(2S)-2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 61189713
3-(1H-imidazol-5-yl)-2-(1,4-oxazepane-4-carbonylamino)propanoic acid
CID 62968160
(2S)-2-[(2,3-dimethylpiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 62122922
(2R)-2-[(2,3-dimethylpiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104895165
2-[(2-ethylpyrrolidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 61209208
(2R)-3-(1H-imidazol-5-yl)-2-[(2-propan-2-ylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 104895259

Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminopiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-[(3-aminopiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 61403850) is 2-[(3-aminopiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-[(3-aminopiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-[(3-aminopiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is NC1CCCN(C(=O)NC(Cc2cnc[nH]2)C(=O)O)C1.
What is the InChIKey of 2-[(3-aminopiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is ASOBMBXGBXAEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3/c13-8-2-1-3-17(6-8)12(20)16-10(11(18)19)4-9-5-14-7-15-9/h5,7-8,10H,1-4,6,13H2,(H,14,15)(H,16,20)(H,18,19).
What are the key properties of 2-[(3-aminopiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid?
2-[(3-aminopiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 281.32 g/mol, XLogP of -0.46, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminopiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 61403850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).