[(2S)-1-ethoxy-1-oxopropan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate

C21H34N4O8 — CID 90677668

IUPAC[(2S)-1-ethoxy-1-oxopropan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)OC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C21H34N4O8/c1-7-32-21(31)14(5)33-20(30)13(4)24-18(28)16-9-8-10-25(16)19(29)12(3)23-17(27)11(2)22-15(6)26/h11-14,16H,7-10H2,1-6H3,(H,22,26)(H,23,27)(H,24,28)/t11-,12-,13-,14-,16-/m0/s1
InChIKeyWLKVSLNSYRHABX-YGJAXBLXSA-N
MW470.52 g/mol
LogP-0.99
Rot. Bonds10

About [(2S)-1-ethoxy-1-oxopropan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate

[(2S)-1-ethoxy-1-oxopropan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate (PubChem CID 90677668) has the molecular formula C21H34N4O8 and a molecular weight of 470.52 g/mol. Its IUPAC name is [(2S)-1-ethoxy-1-oxopropan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Name[(2S)-1-ethoxy-1-oxopropan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate
PubChem CID90677668
Molecular FormulaC21H34N4O8
Molecular Weight470.52 g/mol
Exact Mass470.24
IUPAC Name[(2S)-1-ethoxy-1-oxopropan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)OC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C21H34N4O8/c1-7-32-21(31)14(5)33-20(30)13(4)24-18(28)16-9-8-10-25(16)19(29)12(3)23-17(27)11(2)22-15(6)26/h11-14,16H,7-10H2,1-6H3,(H,22,26)(H,23,27)(H,24,28)/t11-,12-,13-,14-,16-/m0/s1
InChIKeyWLKVSLNSYRHABX-YGJAXBLXSA-N
XLogP-0.99
TPSA160.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 5-0.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-ethoxy-1-oxopropan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate?
The IUPAC name of [(2S)-1-ethoxy-1-oxopropan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate (CID 90677668) is [(2S)-1-ethoxy-1-oxopropan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate.
What is the SMILES notation for [(2S)-1-ethoxy-1-oxopropan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate?
The canonical SMILES for [(2S)-1-ethoxy-1-oxopropan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate is CCOC(=O)[C@H](C)OC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O.
What is the InChIKey of [(2S)-1-ethoxy-1-oxopropan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate?
The InChIKey is WLKVSLNSYRHABX-YGJAXBLXSA-N. The full InChI is InChI=1S/C21H34N4O8/c1-7-32-21(31)14(5)33-20(30)13(4)24-18(28)16-9-8-10-25(16)19(29)12(3)23-17(27)11(2)22-15(6)26/h11-14,16H,7-10H2,1-6H3,(H,22,26)(H,23,27)(H,24,28)/t11-,12-,13-,14-,16-/m0/s1.
What are the key properties of [(2S)-1-ethoxy-1-oxopropan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate?
[(2S)-1-ethoxy-1-oxopropan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate has a molecular weight of 470.52 g/mol, XLogP of -0.99, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-ethoxy-1-oxopropan-2-yl] (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 90677668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).