ethyl 2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate

C15H18N2O5 — CID 21308250

IUPACethyl 2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)C1(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)CO1
InChIInChI=1S/C15H18N2O5/c1-2-21-14(20)15(9-22-15)13(19)17-11(12(16)18)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H2,16,18)(H,17,19)/t11-,15?/m0/s1
InChIKeyGDRCJEIWSBIGAK-VPHXOMNUSA-N
MW306.32 g/mol
LogP-0.47
Rot. Bonds7

About ethyl 2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate

ethyl 2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate (PubChem CID 21308250) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is ethyl 2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate
PubChem CID21308250
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Nameethyl 2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)C1(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)CO1
InChIInChI=1S/C15H18N2O5/c1-2-21-14(20)15(9-22-15)13(19)17-11(12(16)18)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H2,16,18)(H,17,19)/t11-,15?/m0/s1
InChIKeyGDRCJEIWSBIGAK-VPHXOMNUSA-N
XLogP-0.47
TPSA111.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-phenylpropanamide;ethane
CID 144643683
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-methylpiperidine-4-carboxamide
CID 74240515
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2,3-dimethylpentanamide
CID 71036532
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide
CID 3511221
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)butanamide
CID 5077890
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-methylpentanamide
CID 4599499
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-N',3-dihydroxy-2-[(4-methylphenyl)methyl]butanediamide
CID 123949809
2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanamide
CID 119306654
(3S)-3-(hydroxyamino)-4-phenylbutan-2-one
CID 121371812
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-methylbutanoic acid
CID 150044333

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate?
The IUPAC name of ethyl 2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate (CID 21308250) is ethyl 2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl 2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl 2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate is CCOC(=O)C1(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)CO1.
What is the InChIKey of ethyl 2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate?
The InChIKey is GDRCJEIWSBIGAK-VPHXOMNUSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-2-21-14(20)15(9-22-15)13(19)17-11(12(16)18)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H2,16,18)(H,17,19)/t11-,15?/m0/s1.
What are the key properties of ethyl 2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate?
ethyl 2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate has a molecular weight of 306.32 g/mol, XLogP of -0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate is sourced from PubChem (CID 21308250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).