2-methyl-3-oxo-3-(1-piperidin-1-ylpropan-2-ylamino)propanoic acid

C12H22N2O3 — CID 114898104

IUPAC2-methyl-3-oxo-3-(1-piperidin-1-ylpropan-2-ylamino)propanoic acid
SMILESCC(CN1CCCCC1)NC(=O)C(C)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-9(8-14-6-4-3-5-7-14)13-11(15)10(2)12(16)17/h9-10H,3-8H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyKSZUXDPANZXUFH-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.70
Rot. Bonds5

About 2-methyl-3-oxo-3-(1-piperidin-1-ylpropan-2-ylamino)propanoic acid

2-methyl-3-oxo-3-(1-piperidin-1-ylpropan-2-ylamino)propanoic acid (PubChem CID 114898104) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-(1-piperidin-1-ylpropan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-(1-piperidin-1-ylpropan-2-ylamino)propanoic acid
PubChem CID114898104
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name2-methyl-3-oxo-3-(1-piperidin-1-ylpropan-2-ylamino)propanoic acid
SMILESCC(CN1CCCCC1)NC(=O)C(C)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-9(8-14-6-4-3-5-7-14)13-11(15)10(2)12(16)17/h9-10H,3-8H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyKSZUXDPANZXUFH-UHFFFAOYSA-N
XLogP0.70
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(1-pyrrolidin-1-ylpropan-2-yl)acetamide
CID 61217024
(2S)-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)propanoic acid
CID 54953860
2-amino-3,3-dimethyl-N-(1-piperidin-1-ylpropan-2-yl)butanamide
CID 76893128
N-(1-piperidin-1-ylpropan-2-yl)azepane-1-carboxamide
CID 115583840
N-(1-piperidin-1-ylpropan-2-yl)piperidine-1-carboxamide
CID 115579823
2-(1-piperidin-1-ylpropan-2-ylcarbamoylamino)acetic acid
CID 61499964
N-(1-pyrrolidin-1-ylpropan-2-yl)pyrrolidine-1-carboxamide
CID 115590525
2-(methylamino)-N-(1-piperidin-1-ylpropan-2-yl)acetamide
CID 43695360
4-chloro-N-(1-piperidin-1-ylpropan-2-yl)butanamide
CID 63307575
(2S)-2-(1-piperidin-1-ylpropan-2-ylcarbamoylamino)pentanoic acid
CID 107566498
2-amino-3-phenyl-N-(1-piperidin-1-ylpropan-2-yl)propanamide
CID 43695355
2-amino-3-methoxy-N-(1-pyrrolidin-1-ylpropan-2-yl)propanamide
CID 81088313

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-(1-piperidin-1-ylpropan-2-ylamino)propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-(1-piperidin-1-ylpropan-2-ylamino)propanoic acid (CID 114898104) is 2-methyl-3-oxo-3-(1-piperidin-1-ylpropan-2-ylamino)propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-(1-piperidin-1-ylpropan-2-ylamino)propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-(1-piperidin-1-ylpropan-2-ylamino)propanoic acid is CC(CN1CCCCC1)NC(=O)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-oxo-3-(1-piperidin-1-ylpropan-2-ylamino)propanoic acid?
The InChIKey is KSZUXDPANZXUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-9(8-14-6-4-3-5-7-14)13-11(15)10(2)12(16)17/h9-10H,3-8H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 2-methyl-3-oxo-3-(1-piperidin-1-ylpropan-2-ylamino)propanoic acid?
2-methyl-3-oxo-3-(1-piperidin-1-ylpropan-2-ylamino)propanoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-(1-piperidin-1-ylpropan-2-ylamino)propanoic acid is sourced from PubChem (CID 114898104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).