2-methyl-3-oxo-3-[(2-phenylcyclopropyl)amino]propanoic acid

C13H15NO3 — CID 114898248

IUPAC2-methyl-3-oxo-3-[(2-phenylcyclopropyl)amino]propanoic acid
SMILESCC(C(=O)O)C(=O)NC1CC1c1ccccc1
InChIInChI=1S/C13H15NO3/c1-8(13(16)17)12(15)14-11-7-10(11)9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyQCXYHMNJNISQAT-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.38
Rot. Bonds4

About 2-methyl-3-oxo-3-[(2-phenylcyclopropyl)amino]propanoic acid

2-methyl-3-oxo-3-[(2-phenylcyclopropyl)amino]propanoic acid (PubChem CID 114898248) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-[(2-phenylcyclopropyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-[(2-phenylcyclopropyl)amino]propanoic acid
PubChem CID114898248
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2-methyl-3-oxo-3-[(2-phenylcyclopropyl)amino]propanoic acid
SMILESCC(C(=O)O)C(=O)NC1CC1c1ccccc1
InChIInChI=1S/C13H15NO3/c1-8(13(16)17)12(15)14-11-7-10(11)9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3,(H,14,15)(H,16,17)
InChIKeyQCXYHMNJNISQAT-UHFFFAOYSA-N
XLogP1.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-(2-phenylcyclopropyl)propanamide
CID 78977151
2,3-dimethyl-N-[(1S,2R)-2-phenylcyclopropyl]butanamide
CID 118334207
N-[(1R,2R)-2-phenylcyclopropyl]acetamide
CID 6954168
(2R)-2-(2,5-dioxopyrrolidin-1-yl)-N-[(1S,2S)-2-phenylcyclopropyl]propanamide
CID 124860159
(2S)-2-amino-2-phenyl-N-(2-phenylcyclopropyl)acetamide
CID 104897747
2-amino-3-methyl-N-(2-phenylcyclopropyl)pentanamide;hydrochloride
CID 119709457
2-methyl-3-[(2-phenylcyclopropyl)carbamoylamino]propanoic acid
CID 55105274
3-phenyl-N-(2-phenylcyclopropyl)-2-sulfanylpropanamide
CID 107027061
2-amino-N-[(1S,2R)-2-phenylcyclopropyl]hexanamide
CID 131862373
N-[(1S,2R)-2-phenylcyclopropyl]benzamide
CID 7350127
methyl 2-oxo-2-[(2-phenylcyclopropyl)amino]acetate
CID 112617050
3-methoxy-2-[(2-phenylcyclopropyl)carbamoylamino]propanoic acid
CID 81085981

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-[(2-phenylcyclopropyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-[(2-phenylcyclopropyl)amino]propanoic acid (CID 114898248) is 2-methyl-3-oxo-3-[(2-phenylcyclopropyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-[(2-phenylcyclopropyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-[(2-phenylcyclopropyl)amino]propanoic acid is CC(C(=O)O)C(=O)NC1CC1c1ccccc1.
What is the InChIKey of 2-methyl-3-oxo-3-[(2-phenylcyclopropyl)amino]propanoic acid?
The InChIKey is QCXYHMNJNISQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-8(13(16)17)12(15)14-11-7-10(11)9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-methyl-3-oxo-3-[(2-phenylcyclopropyl)amino]propanoic acid?
2-methyl-3-oxo-3-[(2-phenylcyclopropyl)amino]propanoic acid has a molecular weight of 233.27 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-[(2-phenylcyclopropyl)amino]propanoic acid is sourced from PubChem (CID 114898248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).