ethyl 2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate

C13H18N2O3 — CID 104877608

IUPACethyl 2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate
SMILESCCOC(=O)C(N)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C13H18N2O3/c1-3-18-13(17)11(14)12(16)15-9(2)10-7-5-4-6-8-10/h4-9,11H,3,14H2,1-2H3,(H,15,16)/t9-,11?/m1/s1
InChIKeyYLWHRGKKERYBAM-BFHBGLAWSA-N
MW250.30 g/mol
LogP0.75
Rot. Bonds5

About ethyl 2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate

ethyl 2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate (PubChem CID 104877608) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is ethyl 2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate
PubChem CID104877608
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Nameethyl 2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate
SMILESCCOC(=O)C(N)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C13H18N2O3/c1-3-18-13(17)11(14)12(16)15-9(2)10-7-5-4-6-8-10/h4-9,11H,3,14H2,1-2H3,(H,15,16)/t9-,11?/m1/s1
InChIKeyYLWHRGKKERYBAM-BFHBGLAWSA-N
XLogP0.75
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-amino-3-[[(1S)-1-(2-methylphenyl)ethyl]amino]-3-oxopropanoate
CID 104877641
2-amino-3-methyl-N-(1-phenylethyl)pentanamide
CID 21475942
(2S,3S)-2-amino-3-methyl-N-[(1R)-1-phenylethyl]pentanamide
CID 11565273
(2S,3S)-2-amino-3-methyl-N-[(1R)-1-phenylethyl]pentanamide;hydrochloride
CID 11565272
ethyl (2S)-2-[[(1R)-1-phenylethyl]carbamoylamino]propanoate
CID 10084171
(2S)-2-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 16753350
ethyl 5-oxo-3,5-diphenyl-2-[[(1S)-1-phenylethyl]carbamoyl]pentanoate
CID 70677493
2,2-dichloro-N-(1-phenylethyl)acetamide
CID 2841890
ethyl N-[2-oxo-2-(1-phenylethylamino)ethyl]carbamate
CID 47187222
ethyl 2-methyl-3-[[(1R)-1-phenylethyl]amino]but-2-enoate
CID 162812870
ethyl 3-[[(1R)-1-phenylethyl]carbamoyl]but-3-enoate
CID 102062178
(2S)-2-amino-4-methyl-N-(1-phenylethyl)pentanamide;hydrochloride
CID 119669721

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate?
The IUPAC name of ethyl 2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate (CID 104877608) is ethyl 2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate.
What is the SMILES notation for ethyl 2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate?
The canonical SMILES for ethyl 2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate is CCOC(=O)C(N)C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of ethyl 2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate?
The InChIKey is YLWHRGKKERYBAM-BFHBGLAWSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-18-13(17)11(14)12(16)15-9(2)10-7-5-4-6-8-10/h4-9,11H,3,14H2,1-2H3,(H,15,16)/t9-,11?/m1/s1.
What are the key properties of ethyl 2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate?
ethyl 2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate has a molecular weight of 250.30 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-oxo-3-[[(1R)-1-phenylethyl]amino]propanoate is sourced from PubChem (CID 104877608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).