5-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylcyclohexa-1,3-dien-1-yl)pentan-2-yl]amino]-5-oxopentanoic acid

C25H33NO5 — CID 145078917

IUPAC5-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylcyclohexa-1,3-dien-1-yl)pentan-2-yl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)[C@H](C)C[C@@H](CC1=CC=C(c2ccccc2)CC1)NC(=O)CCCC(=O)O
InChIInChI=1S/C25H33NO5/c1-3-31-25(30)18(2)16-22(26-23(27)10-7-11-24(28)29)17-19-12-14-21(15-13-19)20-8-5-4-6-9-20/h4-6,8-9,12,14,18,22H,3,7,10-11,13,15-17H2,1-2H3,(H,26,27)(H,28,29)/t18-,22+/m1/s1
InChIKeyMETBZDQODNXRRR-GCJKJVERSA-N
MW427.54 g/mol
LogP4.51
Rot. Bonds12

About 5-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylcyclohexa-1,3-dien-1-yl)pentan-2-yl]amino]-5-oxopentanoic acid

5-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylcyclohexa-1,3-dien-1-yl)pentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 145078917) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is 5-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylcyclohexa-1,3-dien-1-yl)pentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylcyclohexa-1,3-dien-1-yl)pentan-2-yl]amino]-5-oxopentanoic acid
PubChem CID145078917
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Name5-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylcyclohexa-1,3-dien-1-yl)pentan-2-yl]amino]-5-oxopentanoic acid
SMILESCCOC(=O)[C@H](C)C[C@@H](CC1=CC=C(c2ccccc2)CC1)NC(=O)CCCC(=O)O
InChIInChI=1S/C25H33NO5/c1-3-31-25(30)18(2)16-22(26-23(27)10-7-11-24(28)29)17-19-12-14-21(15-13-19)20-8-5-4-6-9-20/h4-6,8-9,12,14,18,22H,3,7,10-11,13,15-17H2,1-2H3,(H,26,27)(H,28,29)/t18-,22+/m1/s1
InChIKeyMETBZDQODNXRRR-GCJKJVERSA-N
XLogP4.51
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylcyclohexa-1,3-dien-1-yl)pentan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylcyclohexa-1,3-dien-1-yl)pentan-2-yl]amino]-5-oxopentanoic acid (CID 145078917) is 5-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylcyclohexa-1,3-dien-1-yl)pentan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylcyclohexa-1,3-dien-1-yl)pentan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylcyclohexa-1,3-dien-1-yl)pentan-2-yl]amino]-5-oxopentanoic acid is CCOC(=O)[C@H](C)C[C@@H](CC1=CC=C(c2ccccc2)CC1)NC(=O)CCCC(=O)O.
What is the InChIKey of 5-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylcyclohexa-1,3-dien-1-yl)pentan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is METBZDQODNXRRR-GCJKJVERSA-N. The full InChI is InChI=1S/C25H33NO5/c1-3-31-25(30)18(2)16-22(26-23(27)10-7-11-24(28)29)17-19-12-14-21(15-13-19)20-8-5-4-6-9-20/h4-6,8-9,12,14,18,22H,3,7,10-11,13,15-17H2,1-2H3,(H,26,27)(H,28,29)/t18-,22+/m1/s1.
What are the key properties of 5-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylcyclohexa-1,3-dien-1-yl)pentan-2-yl]amino]-5-oxopentanoic acid?
5-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylcyclohexa-1,3-dien-1-yl)pentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 427.54 g/mol, XLogP of 4.51, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,4R)-5-ethoxy-4-methyl-5-oxo-1-(4-phenylcyclohexa-1,3-dien-1-yl)pentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 145078917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).