3-O-ethyl 2-O,4-O-dimethyl (Z,4R,5S)-2-[[(1S)-1-naphthalen-2-ylethyl]amino]-6-oxohept-2-ene-2,3,4-tricarboxylate

C26H31NO7 — CID 102026590

IUPAC3-O-ethyl 2-O,4-O-dimethyl (Z,4R,5S)-2-[[(1S)-1-naphthalen-2-ylethyl]amino]-6-oxohept-2-ene-2,3,4-tricarboxylate
SMILESCCOC(=O)[C@@H](/C(C(=O)OC)=C(\C)N[C@@H](C)c1ccc2ccccc2c1)[C@@H](C(C)=O)C(=O)OC
InChIInChI=1S/C26H31NO7/c1-7-34-26(31)23(22(17(4)28)25(30)33-6)21(24(29)32-5)16(3)27-15(2)19-13-12-18-10-8-9-11-20(18)14-19/h8-15,22-23,27H,7H2,1-6H3/b21-16-/t15-,22+,23-/m0/s1
InChIKeyFETJNDRSYOICIU-AKSQTPRYSA-N
MW469.53 g/mol
LogP3.49
Rot. Bonds10

About 3-O-ethyl 2-O,4-O-dimethyl (Z,4R,5S)-2-[[(1S)-1-naphthalen-2-ylethyl]amino]-6-oxohept-2-ene-2,3,4-tricarboxylate

3-O-ethyl 2-O,4-O-dimethyl (Z,4R,5S)-2-[[(1S)-1-naphthalen-2-ylethyl]amino]-6-oxohept-2-ene-2,3,4-tricarboxylate (PubChem CID 102026590) has the molecular formula C26H31NO7 and a molecular weight of 469.53 g/mol. Its IUPAC name is 3-O-ethyl 2-O,4-O-dimethyl (Z,4R,5S)-2-[[(1S)-1-naphthalen-2-ylethyl]amino]-6-oxohept-2-ene-2,3,4-tricarboxylate.

Molecular Properties

Compound Name3-O-ethyl 2-O,4-O-dimethyl (Z,4R,5S)-2-[[(1S)-1-naphthalen-2-ylethyl]amino]-6-oxohept-2-ene-2,3,4-tricarboxylate
PubChem CID102026590
Molecular FormulaC26H31NO7
Molecular Weight469.53 g/mol
Exact Mass469.21
IUPAC Name3-O-ethyl 2-O,4-O-dimethyl (Z,4R,5S)-2-[[(1S)-1-naphthalen-2-ylethyl]amino]-6-oxohept-2-ene-2,3,4-tricarboxylate
SMILESCCOC(=O)[C@@H](/C(C(=O)OC)=C(\C)N[C@@H](C)c1ccc2ccccc2c1)[C@@H](C(C)=O)C(=O)OC
InChIInChI=1S/C26H31NO7/c1-7-34-26(31)23(22(17(4)28)25(30)33-6)21(24(29)32-5)16(3)27-15(2)19-13-12-18-10-8-9-11-20(18)14-19/h8-15,22-23,27H,7H2,1-6H3/b21-16-/t15-,22+,23-/m0/s1
InChIKeyFETJNDRSYOICIU-AKSQTPRYSA-N
XLogP3.49
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-O-ethyl 2-O,4-O-dimethyl (Z,4R,5S)-2-[[(1S)-1-naphthalen-2-ylethyl]amino]-6-oxohept-2-ene-2,3,4-tricarboxylate with MolForge

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Related Compounds

diethyl 2,3-dinaphthalen-2-ylbutanedioate
CID 611707
methyl 2-[(R)-(methoxycarbonylamino)-naphthalen-2-ylmethyl]-3-oxobutanoate
CID 23872060
dimethyl 2-[(1R)-1-naphthalen-2-ylethyl]propanedioate
CID 101238561
ethyl 2-(1-naphthalen-2-ylethylamino)acetate
CID 60680493
2-methoxy-N-(1-naphthalen-2-ylethyl)acetamide
CID 43011314
2-amino-3-methyl-N-(1-naphthalen-2-ylethyl)pentanamide
CID 119685967
ethyl N-[(1R)-2-hydroxy-1-naphthalen-2-ylethyl]carbamate
CID 15364975
2-(4-methoxyphenyl)-N-[(1S)-1-naphthalen-2-ylethyl]acetamide
CID 974464
N-(1-naphthalen-2-ylethyl)hexanamide
CID 112762295
methyl 2-[2-(1-naphthalen-2-ylethylcarbamoyl)phenyl]sulfanylpropanoate
CID 60528356
tert-butyl N-(1-naphthalen-2-ylethyl)carbamate
CID 70974235
3-methyl-N-(1-naphthalen-2-ylethyl)but-3-enamide
CID 145167026

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 2-O,4-O-dimethyl (Z,4R,5S)-2-[[(1S)-1-naphthalen-2-ylethyl]amino]-6-oxohept-2-ene-2,3,4-tricarboxylate?
The IUPAC name of 3-O-ethyl 2-O,4-O-dimethyl (Z,4R,5S)-2-[[(1S)-1-naphthalen-2-ylethyl]amino]-6-oxohept-2-ene-2,3,4-tricarboxylate (CID 102026590) is 3-O-ethyl 2-O,4-O-dimethyl (Z,4R,5S)-2-[[(1S)-1-naphthalen-2-ylethyl]amino]-6-oxohept-2-ene-2,3,4-tricarboxylate.
What is the SMILES notation for 3-O-ethyl 2-O,4-O-dimethyl (Z,4R,5S)-2-[[(1S)-1-naphthalen-2-ylethyl]amino]-6-oxohept-2-ene-2,3,4-tricarboxylate?
The canonical SMILES for 3-O-ethyl 2-O,4-O-dimethyl (Z,4R,5S)-2-[[(1S)-1-naphthalen-2-ylethyl]amino]-6-oxohept-2-ene-2,3,4-tricarboxylate is CCOC(=O)[C@@H](/C(C(=O)OC)=C(\C)N[C@@H](C)c1ccc2ccccc2c1)[C@@H](C(C)=O)C(=O)OC.
What is the InChIKey of 3-O-ethyl 2-O,4-O-dimethyl (Z,4R,5S)-2-[[(1S)-1-naphthalen-2-ylethyl]amino]-6-oxohept-2-ene-2,3,4-tricarboxylate?
The InChIKey is FETJNDRSYOICIU-AKSQTPRYSA-N. The full InChI is InChI=1S/C26H31NO7/c1-7-34-26(31)23(22(17(4)28)25(30)33-6)21(24(29)32-5)16(3)27-15(2)19-13-12-18-10-8-9-11-20(18)14-19/h8-15,22-23,27H,7H2,1-6H3/b21-16-/t15-,22+,23-/m0/s1.
What are the key properties of 3-O-ethyl 2-O,4-O-dimethyl (Z,4R,5S)-2-[[(1S)-1-naphthalen-2-ylethyl]amino]-6-oxohept-2-ene-2,3,4-tricarboxylate?
3-O-ethyl 2-O,4-O-dimethyl (Z,4R,5S)-2-[[(1S)-1-naphthalen-2-ylethyl]amino]-6-oxohept-2-ene-2,3,4-tricarboxylate has a molecular weight of 469.53 g/mol, XLogP of 3.49, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 2-O,4-O-dimethyl (Z,4R,5S)-2-[[(1S)-1-naphthalen-2-ylethyl]amino]-6-oxohept-2-ene-2,3,4-tricarboxylate is sourced from PubChem (CID 102026590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).