2-methyl-3-oxo-3-(2-pyrrolidin-1-ylpropylamino)propanoic acid

C11H20N2O3 — CID 114898830

IUPAC2-methyl-3-oxo-3-(2-pyrrolidin-1-ylpropylamino)propanoic acid
SMILESCC(C(=O)O)C(=O)NCC(C)N1CCCC1
InChIInChI=1S/C11H20N2O3/c1-8(13-5-3-4-6-13)7-12-10(14)9(2)11(15)16/h8-9H,3-7H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyRTAUYEBXYBNDSS-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.31
Rot. Bonds5

About 2-methyl-3-oxo-3-(2-pyrrolidin-1-ylpropylamino)propanoic acid

2-methyl-3-oxo-3-(2-pyrrolidin-1-ylpropylamino)propanoic acid (PubChem CID 114898830) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-(2-pyrrolidin-1-ylpropylamino)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-(2-pyrrolidin-1-ylpropylamino)propanoic acid
PubChem CID114898830
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name2-methyl-3-oxo-3-(2-pyrrolidin-1-ylpropylamino)propanoic acid
SMILESCC(C(=O)O)C(=O)NCC(C)N1CCCC1
InChIInChI=1S/C11H20N2O3/c1-8(13-5-3-4-6-13)7-12-10(14)9(2)11(15)16/h8-9H,3-7H2,1-2H3,(H,12,14)(H,15,16)
InChIKeyRTAUYEBXYBNDSS-UHFFFAOYSA-N
XLogP0.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.31
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

2-amino-3-methyl-N-(2-piperidin-1-ylpropyl)butanamide
CID 54899691
2-pyrrolidin-1-ylpropylurea
CID 112728366
(2R)-2-amino-3,3-dimethyl-N-(2-piperidin-1-ylpropyl)butanamide
CID 113353389
(2S)-2-amino-N-(2-pyrrolidin-1-ylpropyl)pentanamide
CID 107570261
2-methyl-3-oxo-3-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 114898938
(2S)-2-amino-3-methyl-N-(2-piperidin-1-ylpropyl)pentanamide
CID 61173580
2-methyl-3-oxo-3-[(2-oxo-2-piperidin-1-ylethyl)amino]propanoic acid
CID 114898939
(2S)-N-[(2R)-2-pyrrolidin-1-ylpropyl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 94112660
2-bromo-2-methyl-N-(2-pyrrolidin-1-ylpropyl)propanamide
CID 114328963
2-[2-oxo-2-(2-piperidin-1-ylpropylamino)ethyl]sulfanylacetic acid
CID 104569665
2-amino-3-phenyl-N-(2-piperidin-1-ylpropyl)propanamide
CID 61017950
3-methoxy-4-(2-piperidin-1-ylpropylcarbamoylamino)butanoic acid
CID 103159150

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-(2-pyrrolidin-1-ylpropylamino)propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-(2-pyrrolidin-1-ylpropylamino)propanoic acid (CID 114898830) is 2-methyl-3-oxo-3-(2-pyrrolidin-1-ylpropylamino)propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-(2-pyrrolidin-1-ylpropylamino)propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-(2-pyrrolidin-1-ylpropylamino)propanoic acid is CC(C(=O)O)C(=O)NCC(C)N1CCCC1.
What is the InChIKey of 2-methyl-3-oxo-3-(2-pyrrolidin-1-ylpropylamino)propanoic acid?
The InChIKey is RTAUYEBXYBNDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-8(13-5-3-4-6-13)7-12-10(14)9(2)11(15)16/h8-9H,3-7H2,1-2H3,(H,12,14)(H,15,16).
What are the key properties of 2-methyl-3-oxo-3-(2-pyrrolidin-1-ylpropylamino)propanoic acid?
2-methyl-3-oxo-3-(2-pyrrolidin-1-ylpropylamino)propanoic acid has a molecular weight of 228.29 g/mol, XLogP of 0.31, 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-(2-pyrrolidin-1-ylpropylamino)propanoic acid is sourced from PubChem (CID 114898830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).