2-[[2-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid

C20H31BrN2O5 — CID 66534981

IUPAC2-[[2-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid
SMILESCOc1cc(CNC(CC(C)C)C(=O)O)c(Br)cc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C20H31BrN2O5/c1-12(2)7-15(19(25)26)22-10-13-8-16(27-6)17(9-14(13)21)28-11-18(24)23-20(3,4)5/h8-9,12,15,22H,7,10-11H2,1-6H3,(H,23,24)(H,25,26)
InChIKeyKGGGFMMDWWBPQQ-UHFFFAOYSA-N
MW459.38 g/mol
LogP3.34
Rot. Bonds10

About 2-[[2-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid

2-[[2-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid (PubChem CID 66534981) has the molecular formula C20H31BrN2O5 and a molecular weight of 459.38 g/mol. Its IUPAC name is 2-[[2-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid
PubChem CID66534981
Molecular FormulaC20H31BrN2O5
Molecular Weight459.38 g/mol
Exact Mass458.14
IUPAC Name2-[[2-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid
SMILESCOc1cc(CNC(CC(C)C)C(=O)O)c(Br)cc1OCC(=O)NC(C)(C)C
InChIInChI=1S/C20H31BrN2O5/c1-12(2)7-15(19(25)26)22-10-13-8-16(27-6)17(9-14(13)21)28-11-18(24)23-20(3,4)5/h8-9,12,15,22H,7,10-11H2,1-6H3,(H,23,24)(H,25,26)
InChIKeyKGGGFMMDWWBPQQ-UHFFFAOYSA-N
XLogP3.34
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.38
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[2-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[4-(anilinomethyl)-5-bromo-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66544717
2-[5-bromo-4-[(3,5-dichloro-4-hydroxyanilino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66544559
2-[5-bromo-2-methoxy-4-[(2H-tetrazol-5-ylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 66544445
2-[5-bromo-4-(butylaminomethyl)-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66534557
2-[5-bromo-2-methoxy-4-[(3-methoxypropylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 66535097
2-[5-bromo-4-[[(4-fluorophenyl)methylamino]methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66534489
(2S)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propanoic acid
CID 94212923
2-[5-bromo-4-[(furan-2-ylmethylamino)methyl]-2-methoxyphenoxy]-N-tert-butylacetamide
CID 66535022
2-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 66530968
2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propanoic acid
CID 66534018
2-[5-bromo-2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 66538130
2-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 66535750

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid (CID 66534981) is 2-[[2-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid is COc1cc(CNC(CC(C)C)C(=O)O)c(Br)cc1OCC(=O)NC(C)(C)C.
What is the InChIKey of 2-[[2-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid?
The InChIKey is KGGGFMMDWWBPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrN2O5/c1-12(2)7-15(19(25)26)22-10-13-8-16(27-6)17(9-14(13)21)28-11-18(24)23-20(3,4)5/h8-9,12,15,22H,7,10-11H2,1-6H3,(H,23,24)(H,25,26).
What are the key properties of 2-[[2-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid?
2-[[2-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid has a molecular weight of 459.38 g/mol, XLogP of 3.34, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 66534981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).