ethyl 3-[[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]carbamoyl]oxirane-2-carboxylate

C23H25N3O7 — CID 10343980

IUPACethyl 3-[[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]carbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)C1OC1C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H25N3O7/c1-2-31-22(29)19-18(33-19)21(28)26-25-20(27)17(13-15-9-5-3-6-10-15)24-23(30)32-14-16-11-7-4-8-12-16/h3-12,17-19H,2,13-14H2,1H3,(H,24,30)(H,25,27)(H,26,28)/t17-,18?,19?/m0/s1
InChIKeyLUYJXCAPTYAAHW-VIQWUECVSA-N
MW455.47 g/mol
LogP1.00
Rot. Bonds9

About ethyl 3-[[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]carbamoyl]oxirane-2-carboxylate

ethyl 3-[[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]carbamoyl]oxirane-2-carboxylate (PubChem CID 10343980) has the molecular formula C23H25N3O7 and a molecular weight of 455.47 g/mol. Its IUPAC name is ethyl 3-[[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]carbamoyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]carbamoyl]oxirane-2-carboxylate
PubChem CID10343980
Molecular FormulaC23H25N3O7
Molecular Weight455.47 g/mol
Exact Mass455.17
IUPAC Nameethyl 3-[[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]carbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)C1OC1C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H25N3O7/c1-2-31-22(29)19-18(33-19)21(28)26-25-20(27)17(13-15-9-5-3-6-10-15)24-23(30)32-14-16-11-7-4-8-12-16/h3-12,17-19H,2,13-14H2,1H3,(H,24,30)(H,25,27)(H,26,28)/t17-,18?,19?/m0/s1
InChIKeyLUYJXCAPTYAAHW-VIQWUECVSA-N
XLogP1.00
TPSA135.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[1-(2-ethoxycarbonylhydrazinyl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 12802541
benzyl N-[(2S)-1-oxo-3-phenyl-1-[2-[3-(2-phenylethyl)oxirane-2-carbonyl]hydrazinyl]propan-2-yl]carbamate
CID 10368186
(4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[2-(3-ethoxycarbonyloxirane-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 10439240
ethyl (2R,3R)-3-[[(2R)-1-(3-methylbutylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 10619537
ethyl 3-[5-(phenylmethoxycarbonylamino)pentylcarbamoyl]oxirane-2-carboxylate
CID 54155687
ethyl (3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
CID 14393171
3-[[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoyl]amino]carbamoyl]oxirane-2-carboxylic acid
CID 10254486
ethyl 3-[(3-amino-3-oxopropyl)-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]carbamoyl]oxirane-2-carboxylate
CID 11621561
ethyl N-(1-hydrazinyl-1-oxo-3-phenylpropan-2-yl)carbamate
CID 102520251
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
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
benzyl N-[(2S)-1-[2-(4-ethylbenzoyl)hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 55942547

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]carbamoyl]oxirane-2-carboxylate?
The IUPAC name of ethyl 3-[[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]carbamoyl]oxirane-2-carboxylate (CID 10343980) is ethyl 3-[[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]carbamoyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl 3-[[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]carbamoyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl 3-[[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]carbamoyl]oxirane-2-carboxylate is CCOC(=O)C1OC1C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl 3-[[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]carbamoyl]oxirane-2-carboxylate?
The InChIKey is LUYJXCAPTYAAHW-VIQWUECVSA-N. The full InChI is InChI=1S/C23H25N3O7/c1-2-31-22(29)19-18(33-19)21(28)26-25-20(27)17(13-15-9-5-3-6-10-15)24-23(30)32-14-16-11-7-4-8-12-16/h3-12,17-19H,2,13-14H2,1H3,(H,24,30)(H,25,27)(H,26,28)/t17-,18?,19?/m0/s1.
What are the key properties of ethyl 3-[[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]carbamoyl]oxirane-2-carboxylate?
ethyl 3-[[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]carbamoyl]oxirane-2-carboxylate has a molecular weight of 455.47 g/mol, XLogP of 1.00, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]carbamoyl]oxirane-2-carboxylate is sourced from PubChem (CID 10343980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).