ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate

C20H28N2O5 — CID 10619537

IUPACethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)NCCC(C)C
InChIInChI=1S/C20H28N2O5/c1-4-26-20(25)17-16(27-17)19(24)22-15(12-14-8-6-5-7-9-14)18(23)21-11-10-13(2)3/h5-9,13,15-17H,4,10-12H2,1-3H3,(H,21,23)(H,22,24)/t15-,16-,17-/m1/s1
InChIKeyASBGHYKMMMIAOS-BRWVUGGUSA-N
MW376.45 g/mol
LogP1.21
Rot. Bonds10

About ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate

ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate (PubChem CID 10619537) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate
PubChem CID10619537
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Nameethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)NCCC(C)C
InChIInChI=1S/C20H28N2O5/c1-4-26-20(25)17-16(27-17)19(24)22-15(12-14-8-6-5-7-9-14)18(23)21-11-10-13(2)3/h5-9,13,15-17H,4,10-12H2,1-3H3,(H,21,23)(H,22,24)/t15-,16-,17-/m1/s1
InChIKeyASBGHYKMMMIAOS-BRWVUGGUSA-N
XLogP1.21
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 10525387
ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 22820386
ethyl (2S,3S)-3-[[(2S)-4,4,4-trifluoro-1-(3-methylbutylamino)-1-oxobutan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 168985850
ethyl 3-[[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]carbamoyl]oxirane-2-carboxylate
CID 10343980
ethyl (2S,3S)-3-[[(2S)-1-(2-methylpropoxy)-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 12051486
(2S,3S)-3-[[(2S)-1-(3-ethoxypropylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 22878435
ethyl (2S)-3-[[1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 168985856
2-iodoethyl (2S,3S)-3-[[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 15168143
3-[[1-[4-(3-aminopropylamino)butylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylic acid
CID 10454009
ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 22820384
ethyl (2R,3R)-3-[[(2S)-1-oxo-1-[4-(phenylmethoxycarbonylamino)butyl-[3-(phenylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 101229591
ethyl (2S,3S)-3-[[(2S)-1-oxo-1-[4-(phenylmethoxycarbonylamino)butyl-[3-(phenylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 11434312

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate (CID 10619537) is ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate is CCOC(=O)[C@@H]1O[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)NCCC(C)C.
What is the InChIKey of ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate?
The InChIKey is ASBGHYKMMMIAOS-BRWVUGGUSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-4-26-20(25)17-16(27-17)19(24)22-15(12-14-8-6-5-7-9-14)18(23)21-11-10-13(2)3/h5-9,13,15-17H,4,10-12H2,1-3H3,(H,21,23)(H,22,24)/t15-,16-,17-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate?
ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate has a molecular weight of 376.45 g/mol, XLogP of 1.21, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate is sourced from PubChem (CID 10619537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).