methyl (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutanoate

C17H27NO2 — CID 43386442

IUPACmethyl (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NCc1ccc(C(C)(C)C)cc1)C(C)C
InChIInChI=1S/C17H27NO2/c1-12(2)15(16(19)20-6)18-11-13-7-9-14(10-8-13)17(3,4)5/h7-10,12,15,18H,11H2,1-6H3/t15-/m0/s1
InChIKeyQEXGYLXWMRFNAB-HNNXBMFYSA-N
MW277.41 g/mol
LogP3.27
Rot. Bonds5

About methyl (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutanoate

methyl (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutanoate (PubChem CID 43386442) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is methyl (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutanoate
PubChem CID43386442
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Namemethyl (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NCc1ccc(C(C)(C)C)cc1)C(C)C
InChIInChI=1S/C17H27NO2/c1-12(2)15(16(19)20-6)18-11-13-7-9-14(10-8-13)17(3,4)5/h7-10,12,15,18H,11H2,1-6H3/t15-/m0/s1
InChIKeyQEXGYLXWMRFNAB-HNNXBMFYSA-N
XLogP3.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-(benzylamino)-3-methylbutanoate;hydrochloride
CID 56777091
methyl 2-[(4-tert-butylphenyl)methylamino]-4-methylpentanoate
CID 43231003
tert-butyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-methylbutanoate
CID 71918080
methyl (2S)-2-[(3,4-dichlorophenyl)methylamino]-3-methylbutanoate
CID 43386394
methyl (2S)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoate
CID 66472399
methyl (2S)-2-[(3-bromo-4-hydroxyphenyl)methylamino]-3-methylbutanoate
CID 55145808
methyl 2-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690959
2-[(4-tert-butylphenyl)methylamino]propanoic acid
CID 43467143
(2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutan-1-ol
CID 79253395
methyl (2S)-3-methyl-2-[(1-methylpyrrol-3-yl)methylamino]butanoate
CID 66399382
tert-butyl (2R)-2-[[4-(2-methoxyethoxy)phenyl]methylamino]-3-methylbutanoate
CID 99781125
(2R)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methylamino]butanoic acid
CID 93056728

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutanoate (CID 43386442) is methyl (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutanoate is COC(=O)[C@@H](NCc1ccc(C(C)(C)C)cc1)C(C)C.
What is the InChIKey of methyl (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutanoate?
The InChIKey is QEXGYLXWMRFNAB-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-12(2)15(16(19)20-6)18-11-13-7-9-14(10-8-13)17(3,4)5/h7-10,12,15,18H,11H2,1-6H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutanoate?
methyl (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutanoate has a molecular weight of 277.41 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutanoate is sourced from PubChem (CID 43386442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).