ethyl (2R,3R)-3-[[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-(2-oxoethyl)carbamoyl]oxirane-2-carboxylate

C16H24N4O8 — CID 88871217

IUPACethyl (2R,3R)-3-[[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-(2-oxoethyl)carbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@H]1C(=O)N(CC=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C16H24N4O8/c1-5-27-16(26)12-11(28-12)15(25)20(6-7-21)19-14(24)9(3)18-13(23)8(2)17-10(4)22/h7-9,11-12H,5-6H2,1-4H3,(H,17,22)(H,18,23)(H,19,24)/t8-,9-,11+,12+/m0/s1
InChIKeyQNFGVPONSWPJLY-GAIPPQHRSA-N
MW400.39 g/mol
LogP-2.60
Rot. Bonds9

About ethyl (2R,3R)-3-[[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-(2-oxoethyl)carbamoyl]oxirane-2-carboxylate

ethyl (2R,3R)-3-[[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-(2-oxoethyl)carbamoyl]oxirane-2-carboxylate (PubChem CID 88871217) has the molecular formula C16H24N4O8 and a molecular weight of 400.39 g/mol. Its IUPAC name is ethyl (2R,3R)-3-[[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-(2-oxoethyl)carbamoyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-[[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-(2-oxoethyl)carbamoyl]oxirane-2-carboxylate
PubChem CID88871217
Molecular FormulaC16H24N4O8
Molecular Weight400.39 g/mol
Exact Mass400.16
IUPAC Nameethyl (2R,3R)-3-[[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-(2-oxoethyl)carbamoyl]oxirane-2-carboxylate
SMILESCCOC(=O)[C@@H]1O[C@H]1C(=O)N(CC=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C16H24N4O8/c1-5-27-16(26)12-11(28-12)15(25)20(6-7-21)19-14(24)9(3)18-13(23)8(2)17-10(4)22/h7-9,11-12H,5-6H2,1-4H3,(H,17,22)(H,18,23)(H,19,24)/t8-,9-,11+,12+/m0/s1
InChIKeyQNFGVPONSWPJLY-GAIPPQHRSA-N
XLogP-2.60
TPSA163.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 5-2.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-[[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-(2-oxoethyl)carbamoyl]oxirane-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-3-[[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-(2-oxoethyl)carbamoyl]oxirane-2-carboxylate (CID 88871217) is ethyl (2R,3R)-3-[[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-(2-oxoethyl)carbamoyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-3-[[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-(2-oxoethyl)carbamoyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-3-[[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-(2-oxoethyl)carbamoyl]oxirane-2-carboxylate is CCOC(=O)[C@@H]1O[C@H]1C(=O)N(CC=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O.
What is the InChIKey of ethyl (2R,3R)-3-[[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-(2-oxoethyl)carbamoyl]oxirane-2-carboxylate?
The InChIKey is QNFGVPONSWPJLY-GAIPPQHRSA-N. The full InChI is InChI=1S/C16H24N4O8/c1-5-27-16(26)12-11(28-12)15(25)20(6-7-21)19-14(24)9(3)18-13(23)8(2)17-10(4)22/h7-9,11-12H,5-6H2,1-4H3,(H,17,22)(H,18,23)(H,19,24)/t8-,9-,11+,12+/m0/s1.
What are the key properties of ethyl (2R,3R)-3-[[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-(2-oxoethyl)carbamoyl]oxirane-2-carboxylate?
ethyl (2R,3R)-3-[[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-(2-oxoethyl)carbamoyl]oxirane-2-carboxylate has a molecular weight of 400.39 g/mol, XLogP of -2.60, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-[[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-(2-oxoethyl)carbamoyl]oxirane-2-carboxylate is sourced from PubChem (CID 88871217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).