ethyl (2S)-2-[[9-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]propanoate

C24H26N4O6 — CID 10695509

IUPACethyl (2S)-2-[[9-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)c1ccc2ccc3ccc(C(=O)N[C@@H](C)C(=O)OCC)nc3c2n1
InChIInChI=1S/C24H26N4O6/c1-5-33-23(31)13(3)25-21(29)17-11-9-15-7-8-16-10-12-18(28-20(16)19(15)27-17)22(30)26-14(4)24(32)34-6-2/h7-14H,5-6H2,1-4H3,(H,25,29)(H,26,30)/t13-,14-/m0/s1
InChIKeyYOFYXQRKECAVHF-KBPBESRZSA-N
MW466.49 g/mol
LogP2.15
Rot. Bonds8

About ethyl (2S)-2-[[9-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]propanoate

ethyl (2S)-2-[[9-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]propanoate (PubChem CID 10695509) has the molecular formula C24H26N4O6 and a molecular weight of 466.49 g/mol. Its IUPAC name is ethyl (2S)-2-[[9-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[9-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]propanoate
PubChem CID10695509
Molecular FormulaC24H26N4O6
Molecular Weight466.49 g/mol
Exact Mass466.19
IUPAC Nameethyl (2S)-2-[[9-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NC(=O)c1ccc2ccc3ccc(C(=O)N[C@@H](C)C(=O)OCC)nc3c2n1
InChIInChI=1S/C24H26N4O6/c1-5-33-23(31)13(3)25-21(29)17-11-9-15-7-8-16-10-12-18(28-20(16)19(15)27-17)22(30)26-14(4)24(32)34-6-2/h7-14H,5-6H2,1-4H3,(H,25,29)(H,26,30)/t13-,14-/m0/s1
InChIKeyYOFYXQRKECAVHF-KBPBESRZSA-N
XLogP2.15
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[9-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[9-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]propanoate (CID 10695509) is ethyl (2S)-2-[[9-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[9-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[9-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]propanoate is CCOC(=O)[C@H](C)NC(=O)c1ccc2ccc3ccc(C(=O)N[C@@H](C)C(=O)OCC)nc3c2n1.
What is the InChIKey of ethyl (2S)-2-[[9-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]propanoate?
The InChIKey is YOFYXQRKECAVHF-KBPBESRZSA-N. The full InChI is InChI=1S/C24H26N4O6/c1-5-33-23(31)13(3)25-21(29)17-11-9-15-7-8-16-10-12-18(28-20(16)19(15)27-17)22(30)26-14(4)24(32)34-6-2/h7-14H,5-6H2,1-4H3,(H,25,29)(H,26,30)/t13-,14-/m0/s1.
What are the key properties of ethyl (2S)-2-[[9-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]propanoate?
ethyl (2S)-2-[[9-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]propanoate has a molecular weight of 466.49 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[9-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-1,10-phenanthroline-2-carbonyl]amino]propanoate is sourced from PubChem (CID 10695509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).