methyl (2S)-2-[1-(2-hydroxy-4-methylphenyl)ethylamino]-3-methylbutanoate

C15H23NO3 — CID 43452085

IUPACmethyl (2S)-2-[1-(2-hydroxy-4-methylphenyl)ethylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(C)c1ccc(C)cc1O)C(C)C
InChIInChI=1S/C15H23NO3/c1-9(2)14(15(18)19-5)16-11(4)12-7-6-10(3)8-13(12)17/h6-9,11,14,16-17H,1-5H3/t11?,14-/m0/s1
InChIKeyBXGUKZMAWGTGKU-IAXJKZSUSA-N
MW265.35 g/mol
LogP2.55
Rot. Bonds5

About methyl (2S)-2-[1-(2-hydroxy-4-methylphenyl)ethylamino]-3-methylbutanoate

methyl (2S)-2-[1-(2-hydroxy-4-methylphenyl)ethylamino]-3-methylbutanoate (PubChem CID 43452085) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is methyl (2S)-2-[1-(2-hydroxy-4-methylphenyl)ethylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[1-(2-hydroxy-4-methylphenyl)ethylamino]-3-methylbutanoate
PubChem CID43452085
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Namemethyl (2S)-2-[1-(2-hydroxy-4-methylphenyl)ethylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(C)c1ccc(C)cc1O)C(C)C
InChIInChI=1S/C15H23NO3/c1-9(2)14(15(18)19-5)16-11(4)12-7-6-10(3)8-13(12)17/h6-9,11,14,16-17H,1-5H3/t11?,14-/m0/s1
InChIKeyBXGUKZMAWGTGKU-IAXJKZSUSA-N
XLogP2.55
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[1-(2-hydroxy-4-methylphenyl)ethylamino]propanoate
CID 60780541
2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]-5-methylphenol
CID 104582413
methyl (2S)-2-amino-2-(2-hydroxy-4-methylphenyl)acetate;hydrochloride
CID 171212426
2-[1-[(1-hydroxy-3-methylbutan-2-yl)amino]ethyl]-5-methylphenol
CID 79253947
2-[1-[1-(2-methoxyphenyl)ethylamino]ethyl]-5-methylphenol
CID 43202107
methyl (2S)-2-[1-(2-chloro-4-fluorophenyl)ethylamino]-3-methylbutanoate
CID 43776132
methyl 2-[1-(2-methoxy-5-methylphenyl)ethylamino]-3-methylpentanoate
CID 43732405
methyl 2-[(2-hydroxy-5-methylbenzoyl)amino]-3-methylbutanoate
CID 43386291
methyl 2-[1-(4-hydroxyphenyl)ethylamino]-3-methylbutanoate
CID 43383228
methyl (2S)-2-[1-(2-fluorophenyl)ethylamino]-3-methylbutanoate
CID 43414590
2-[1-(2-hydroxy-4-methylphenyl)ethylamino]-2-phenylacetic acid
CID 62110663
methyl 2-[(2-hydroxy-5-methylphenyl)methylamino]-3-methylbutanoate
CID 63327146

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[1-(2-hydroxy-4-methylphenyl)ethylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[1-(2-hydroxy-4-methylphenyl)ethylamino]-3-methylbutanoate (CID 43452085) is methyl (2S)-2-[1-(2-hydroxy-4-methylphenyl)ethylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[1-(2-hydroxy-4-methylphenyl)ethylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[1-(2-hydroxy-4-methylphenyl)ethylamino]-3-methylbutanoate is COC(=O)[C@@H](NC(C)c1ccc(C)cc1O)C(C)C.
What is the InChIKey of methyl (2S)-2-[1-(2-hydroxy-4-methylphenyl)ethylamino]-3-methylbutanoate?
The InChIKey is BXGUKZMAWGTGKU-IAXJKZSUSA-N. The full InChI is InChI=1S/C15H23NO3/c1-9(2)14(15(18)19-5)16-11(4)12-7-6-10(3)8-13(12)17/h6-9,11,14,16-17H,1-5H3/t11?,14-/m0/s1.
What are the key properties of methyl (2S)-2-[1-(2-hydroxy-4-methylphenyl)ethylamino]-3-methylbutanoate?
methyl (2S)-2-[1-(2-hydroxy-4-methylphenyl)ethylamino]-3-methylbutanoate has a molecular weight of 265.35 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[1-(2-hydroxy-4-methylphenyl)ethylamino]-3-methylbutanoate is sourced from PubChem (CID 43452085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).