(2R)-2-[[(2R)-2-ethylhexyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate

C22H30N2O3 — CID 7591511

IUPAC(2R)-2-[[(2R)-2-ethylhexyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate
SMILESCCCC[C@@H](CC)C[NH2+][C@H](CC(=O)Nc1cccc2ccccc12)C(=O)[O-]
InChIInChI=1S/C22H30N2O3/c1-3-5-9-16(4-2)15-23-20(22(26)27)14-21(25)24-19-13-8-11-17-10-6-7-12-18(17)19/h6-8,10-13,16,20,23H,3-5,9,14-15H2,1-2H3,(H,24,25)(H,26,27)/t16-,20-/m1/s1
InChIKeyFABFAIFPARFMKT-OXQOHEQNSA-N
MW370.49 g/mol
LogP2.07
Rot. Bonds11

About (2R)-2-[[(2R)-2-ethylhexyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate

(2R)-2-[[(2R)-2-ethylhexyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate (PubChem CID 7591511) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-ethylhexyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-ethylhexyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate
PubChem CID7591511
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name(2R)-2-[[(2R)-2-ethylhexyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate
SMILESCCCC[C@@H](CC)C[NH2+][C@H](CC(=O)Nc1cccc2ccccc12)C(=O)[O-]
InChIInChI=1S/C22H30N2O3/c1-3-5-9-16(4-2)15-23-20(22(26)27)14-21(25)24-19-13-8-11-17-10-6-7-12-18(17)19/h6-8,10-13,16,20,23H,3-5,9,14-15H2,1-2H3,(H,24,25)(H,26,27)/t16-,20-/m1/s1
InChIKeyFABFAIFPARFMKT-OXQOHEQNSA-N
XLogP2.07
TPSA85.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[[(2R)-2-ethylhexyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate with MolForge

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Related Compounds

(2S)-4-(2-bromoanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate
CID 7592142
(2R)-2-[[(2R)-2-hydroxypropyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate
CID 7591522
(2R)-4-(2,4-difluoroanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate
CID 7592582
(2R)-4-(naphthalen-1-ylamino)-4-oxo-2-(3-propan-2-yloxypropylazaniumyl)butanoate
CID 7591531
2-ethylhexyl N-naphthalen-1-ylcarbamate
CID 15066270
2-ethyl-N-naphthalen-1-ylhexanamide
CID 3580350
N-naphthalen-1-yldodecanamide
CID 588517
(2R)-4-(2-methoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7060622
2-[[4-(naphthalen-1-ylamino)-4-oxobutanoyl]amino]hexanoic acid
CID 175969260
(2S)-4-(2-cyanoanilino)-2-[[(2S)-2-hydroxypropyl]azaniumyl]-4-oxobutanoate
CID 7592436
4-anilino-4-oxo-2-(propylazaniumyl)butanoate
CID 6914815
N,N'-dinaphthalen-1-ylbutanediamide
CID 1346643

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-ethylhexyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate?
The IUPAC name of (2R)-2-[[(2R)-2-ethylhexyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate (CID 7591511) is (2R)-2-[[(2R)-2-ethylhexyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate.
What is the SMILES notation for (2R)-2-[[(2R)-2-ethylhexyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate?
The canonical SMILES for (2R)-2-[[(2R)-2-ethylhexyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate is CCCC[C@@H](CC)C[NH2+][C@H](CC(=O)Nc1cccc2ccccc12)C(=O)[O-].
What is the InChIKey of (2R)-2-[[(2R)-2-ethylhexyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate?
The InChIKey is FABFAIFPARFMKT-OXQOHEQNSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-3-5-9-16(4-2)15-23-20(22(26)27)14-21(25)24-19-13-8-11-17-10-6-7-12-18(17)19/h6-8,10-13,16,20,23H,3-5,9,14-15H2,1-2H3,(H,24,25)(H,26,27)/t16-,20-/m1/s1.
What are the key properties of (2R)-2-[[(2R)-2-ethylhexyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate?
(2R)-2-[[(2R)-2-ethylhexyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate has a molecular weight of 370.49 g/mol, XLogP of 2.07, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-ethylhexyl]azaniumyl]-4-(naphthalen-1-ylamino)-4-oxobutanoate is sourced from PubChem (CID 7591511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).