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

C21H30N2O6 — CID 10525387

IUPACethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@H]1C(=O)N[C@H](COCc1ccccc1)C(=O)NCCC(C)C
InChIInChI=1S/C21H30N2O6/c1-4-28-21(26)18-17(29-18)20(25)23-16(19(24)22-11-10-14(2)3)13-27-12-15-8-6-5-7-9-15/h5-9,14,16-18H,4,10-13H2,1-3H3,(H,22,24)(H,23,25)/t16-,17-,18-/m1/s1
InChIKeyMFNQWVOPIIMICN-KZNAEPCWSA-N
MW406.48 g/mol
LogP1.18
Rot. Bonds12

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

ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]oxirane-2-carboxylate (PubChem CID 10525387) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]oxirane-2-carboxylate
PubChem CID10525387
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Nameethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@H]1C(=O)N[C@H](COCc1ccccc1)C(=O)NCCC(C)C
InChIInChI=1S/C21H30N2O6/c1-4-28-21(26)18-17(29-18)20(25)23-16(19(24)22-11-10-14(2)3)13-27-12-15-8-6-5-7-9-15/h5-9,14,16-18H,4,10-13H2,1-3H3,(H,22,24)(H,23,25)/t16-,17-,18-/m1/s1
InChIKeyMFNQWVOPIIMICN-KZNAEPCWSA-N
XLogP1.18
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 10619537
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 (2S,3S)-3-[[(2S)-1-(2-methylpropoxy)-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 12051486
ethyl 3-[[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]carbamoyl]oxirane-2-carboxylate
CID 10343980
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
ethyl 3-[5-(phenylmethoxycarbonylamino)pentylcarbamoyl]oxirane-2-carboxylate
CID 54155687
ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 22820384
(2S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoic acid
CID 11043936
(2S,3S)-N-[(2S)-4-methyl-1-(3-methylbutylamino)-1-oxopentan-2-yl]-3-(propylaminocarbamoyl)oxirane-2-carboxamide
CID 71739652
ethyl (2S,3S)-3-[[(3S)-1-methylsulfanyl-4-oxo-8-phenyloctan-3-yl]carbamoyl]oxirane-2-carboxylate
CID 158064869

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]oxirane-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]oxirane-2-carboxylate (CID 10525387) is ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]oxirane-2-carboxylate is CCOC(=O)[C@@H]1O[C@H]1C(=O)N[C@H](COCc1ccccc1)C(=O)NCCC(C)C.
What is the InChIKey of ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]oxirane-2-carboxylate?
The InChIKey is MFNQWVOPIIMICN-KZNAEPCWSA-N. The full InChI is InChI=1S/C21H30N2O6/c1-4-28-21(26)18-17(29-18)20(25)23-16(19(24)22-11-10-14(2)3)13-27-12-15-8-6-5-7-9-15/h5-9,14,16-18H,4,10-13H2,1-3H3,(H,22,24)(H,23,25)/t16-,17-,18-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]oxirane-2-carboxylate?
ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]oxirane-2-carboxylate has a molecular weight of 406.48 g/mol, XLogP of 1.18, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylmethoxypropan-2-yl]carbamoyl]oxirane-2-carboxylate is sourced from PubChem (CID 10525387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).