ethyl 3-methyl-4-[[(2S)-2-naphthalen-1-yloxybutanoyl]amino]benzoate

C24H25NO4 — CID 28634266

IUPACethyl 3-methyl-4-[[(2S)-2-naphthalen-1-yloxybutanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H](CC)Oc2cccc3ccccc23)c(C)c1
InChIInChI=1S/C24H25NO4/c1-4-21(29-22-12-8-10-17-9-6-7-11-19(17)22)23(26)25-20-14-13-18(15-16(20)3)24(27)28-5-2/h6-15,21H,4-5H2,1-3H3,(H,25,26)/t21-/m0/s1
InChIKeyLOOISSBQDGAMDK-NRFANRHFSA-N
MW391.47 g/mol
LogP5.12
Rot. Bonds7

About ethyl 3-methyl-4-[[(2S)-2-naphthalen-1-yloxybutanoyl]amino]benzoate

ethyl 3-methyl-4-[[(2S)-2-naphthalen-1-yloxybutanoyl]amino]benzoate (PubChem CID 28634266) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is ethyl 3-methyl-4-[[(2S)-2-naphthalen-1-yloxybutanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-methyl-4-[[(2S)-2-naphthalen-1-yloxybutanoyl]amino]benzoate
PubChem CID28634266
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Nameethyl 3-methyl-4-[[(2S)-2-naphthalen-1-yloxybutanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H](CC)Oc2cccc3ccccc23)c(C)c1
InChIInChI=1S/C24H25NO4/c1-4-21(29-22-12-8-10-17-9-6-7-11-19(17)22)23(26)25-20-14-13-18(15-16(20)3)24(27)28-5-2/h6-15,21H,4-5H2,1-3H3,(H,25,26)/t21-/m0/s1
InChIKeyLOOISSBQDGAMDK-NRFANRHFSA-N
XLogP5.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-methyl-4-(2-naphthalen-2-yloxybutanoylamino)benzoate
CID 46771780
N-(4-chloro-2-methylphenyl)-2-naphthalen-1-yloxybutanamide
CID 132761505
ethyl 4-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-3-methylbenzoate
CID 28569462
ethyl 3-[2-(2-fluorophenoxy)butanoylamino]-4-methylbenzoate
CID 132654115
ethyl 2-chloro-5-(2-naphthalen-1-yloxybutanoylamino)benzoate
CID 43910406
(2R)-N-(2,4-dichlorophenyl)-2-naphthalen-1-yloxybutanamide
CID 99954003
(2R)-N-(2-methylsulfanylphenyl)-2-naphthalen-1-yloxybutanamide
CID 94019853
(2R)-N-(2-chlorophenyl)-2-naphthalen-1-yloxybutanamide
CID 94019163
methyl 2-methyl-3-[[(2R)-2-naphthalen-1-yloxybutanoyl]amino]benzoate
CID 92682140
ethyl 3-chloro-4-[[(2R)-2-naphthalen-2-yloxybutanoyl]amino]benzoate
CID 93486347
(2R)-N-(2,3-dichlorophenyl)-2-naphthalen-1-yloxybutanamide
CID 28633203
(2R)-N-(3-chloro-4-methylphenyl)-2-naphthalen-1-yloxybutanamide
CID 94018722

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-[[(2S)-2-naphthalen-1-yloxybutanoyl]amino]benzoate?
The IUPAC name of ethyl 3-methyl-4-[[(2S)-2-naphthalen-1-yloxybutanoyl]amino]benzoate (CID 28634266) is ethyl 3-methyl-4-[[(2S)-2-naphthalen-1-yloxybutanoyl]amino]benzoate.
What is the SMILES notation for ethyl 3-methyl-4-[[(2S)-2-naphthalen-1-yloxybutanoyl]amino]benzoate?
The canonical SMILES for ethyl 3-methyl-4-[[(2S)-2-naphthalen-1-yloxybutanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@H](CC)Oc2cccc3ccccc23)c(C)c1.
What is the InChIKey of ethyl 3-methyl-4-[[(2S)-2-naphthalen-1-yloxybutanoyl]amino]benzoate?
The InChIKey is LOOISSBQDGAMDK-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25NO4/c1-4-21(29-22-12-8-10-17-9-6-7-11-19(17)22)23(26)25-20-14-13-18(15-16(20)3)24(27)28-5-2/h6-15,21H,4-5H2,1-3H3,(H,25,26)/t21-/m0/s1.
What are the key properties of ethyl 3-methyl-4-[[(2S)-2-naphthalen-1-yloxybutanoyl]amino]benzoate?
ethyl 3-methyl-4-[[(2S)-2-naphthalen-1-yloxybutanoyl]amino]benzoate has a molecular weight of 391.47 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-[[(2S)-2-naphthalen-1-yloxybutanoyl]amino]benzoate is sourced from PubChem (CID 28634266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).