cyclopentyl (2S)-2-[2-(4-amino-2-methoxy-6-methylphenoxy)ethylamino]-4-methylpentanoate

C21H34N2O4 — CID 89322563

IUPACcyclopentyl (2S)-2-[2-(4-amino-2-methoxy-6-methylphenoxy)ethylamino]-4-methylpentanoate
SMILESCOc1cc(N)cc(C)c1OCCN[C@@H](CC(C)C)C(=O)OC1CCCC1
InChIInChI=1S/C21H34N2O4/c1-14(2)11-18(21(24)27-17-7-5-6-8-17)23-9-10-26-20-15(3)12-16(22)13-19(20)25-4/h12-14,17-18,23H,5-11,22H2,1-4H3/t18-/m0/s1
InChIKeyNVHMEHRVJDVVAN-SFHVURJKSA-N
MW378.51 g/mol
LogP3.45
Rot. Bonds10

About cyclopentyl (2S)-2-[2-(4-amino-2-methoxy-6-methylphenoxy)ethylamino]-4-methylpentanoate

cyclopentyl (2S)-2-[2-(4-amino-2-methoxy-6-methylphenoxy)ethylamino]-4-methylpentanoate (PubChem CID 89322563) has the molecular formula C21H34N2O4 and a molecular weight of 378.51 g/mol. Its IUPAC name is cyclopentyl (2S)-2-[2-(4-amino-2-methoxy-6-methylphenoxy)ethylamino]-4-methylpentanoate.

Molecular Properties

Compound Namecyclopentyl (2S)-2-[2-(4-amino-2-methoxy-6-methylphenoxy)ethylamino]-4-methylpentanoate
PubChem CID89322563
Molecular FormulaC21H34N2O4
Molecular Weight378.51 g/mol
Exact Mass378.25
IUPAC Namecyclopentyl (2S)-2-[2-(4-amino-2-methoxy-6-methylphenoxy)ethylamino]-4-methylpentanoate
SMILESCOc1cc(N)cc(C)c1OCCN[C@@H](CC(C)C)C(=O)OC1CCCC1
InChIInChI=1S/C21H34N2O4/c1-14(2)11-18(21(24)27-17-7-5-6-8-17)23-9-10-26-20-15(3)12-16(22)13-19(20)25-4/h12-14,17-18,23H,5-11,22H2,1-4H3/t18-/m0/s1
InChIKeyNVHMEHRVJDVVAN-SFHVURJKSA-N
XLogP3.45
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 3-[[3-amino-5-(trifluoromethyl)phenoxy]methyl]pyrrolidine-2-carboxylate
CID 175242607
7-Amino-2-butyl-9-methoxy-4,5-dihydro-1,4-benzoxazepin-3-one
CID 24740353
Methyl 2-(4-amino-2-methoxy-6-((phenylamino)methyl)phenoxy)pentanoate
CID 129883630
Methyl 2-(4-amino-2-methoxy-6-((phenylamino)methyl)phenoxy)butanoate
CID 129885281
Methyl 2-(4-amino-2-methoxy-6-((phenylamino)methyl)phenoxy)hexanoate
CID 129885297
3-(4,5-Dimethoxy-2-methylanilino)oxolan-2-one
CID 17516183
ethyl 2-(3,4-diethoxy-5-methyl-N-propan-2-yloxycarbonylanilino)acetate
CID 15589073
Methyl 4-(5-amino-2-methoxy-3-methylphenoxy)butanoate
CID 57279773
cyclopentyl (2S)-2-[2-(4-amino-2,6-dimethoxyphenoxy)ethylamino]-4-methylpentanoate
CID 57687141
4-[(5-Amino-2,3-dimethoxyphenyl)methyl-methylamino]butanoic acid
CID 59419145
Ethyl 4-[(5-amino-2,3-dimethoxyphenyl)methyl-methylamino]butanoate
CID 59419366
cyclopentyl (2R)-2-[2-(4-amino-2,6-dimethoxyphenoxy)ethylamino]-4-methylpentanoate
CID 68972248

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-[2-(4-amino-2-methoxy-6-methylphenoxy)ethylamino]-4-methylpentanoate?
The IUPAC name of cyclopentyl (2S)-2-[2-(4-amino-2-methoxy-6-methylphenoxy)ethylamino]-4-methylpentanoate (CID 89322563) is cyclopentyl (2S)-2-[2-(4-amino-2-methoxy-6-methylphenoxy)ethylamino]-4-methylpentanoate.
What is the SMILES notation for cyclopentyl (2S)-2-[2-(4-amino-2-methoxy-6-methylphenoxy)ethylamino]-4-methylpentanoate?
The canonical SMILES for cyclopentyl (2S)-2-[2-(4-amino-2-methoxy-6-methylphenoxy)ethylamino]-4-methylpentanoate is COc1cc(N)cc(C)c1OCCN[C@@H](CC(C)C)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl (2S)-2-[2-(4-amino-2-methoxy-6-methylphenoxy)ethylamino]-4-methylpentanoate?
The InChIKey is NVHMEHRVJDVVAN-SFHVURJKSA-N. The full InChI is InChI=1S/C21H34N2O4/c1-14(2)11-18(21(24)27-17-7-5-6-8-17)23-9-10-26-20-15(3)12-16(22)13-19(20)25-4/h12-14,17-18,23H,5-11,22H2,1-4H3/t18-/m0/s1.
What are the key properties of cyclopentyl (2S)-2-[2-(4-amino-2-methoxy-6-methylphenoxy)ethylamino]-4-methylpentanoate?
cyclopentyl (2S)-2-[2-(4-amino-2-methoxy-6-methylphenoxy)ethylamino]-4-methylpentanoate has a molecular weight of 378.51 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-2-[2-(4-amino-2-methoxy-6-methylphenoxy)ethylamino]-4-methylpentanoate is sourced from PubChem (CID 89322563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).