tert-butyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-methylbutanoate

C17H27NO3 — CID 71918080

IUPACtert-butyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-methylbutanoate
SMILESCOc1ccc(CN[C@H](C(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C17H27NO3/c1-12(2)15(16(19)21-17(3,4)5)18-11-13-7-9-14(20-6)10-8-13/h7-10,12,15,18H,11H2,1-6H3/t15-/m0/s1
InChIKeyIFBQVDKGDKPGDJ-HNNXBMFYSA-N
MW293.41 g/mol
LogP3.15
Rot. Bonds6

About tert-butyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-methylbutanoate

tert-butyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-methylbutanoate (PubChem CID 71918080) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-methylbutanoate
PubChem CID71918080
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Nametert-butyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-methylbutanoate
SMILESCOc1ccc(CN[C@H](C(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C17H27NO3/c1-12(2)15(16(19)21-17(3,4)5)18-11-13-7-9-14(20-6)10-8-13/h7-10,12,15,18H,11H2,1-6H3/t15-/m0/s1
InChIKeyIFBQVDKGDKPGDJ-HNNXBMFYSA-N
XLogP3.15
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-[[4-(2-methoxyethoxy)phenyl]methylamino]-3-methylbutanoate
CID 99781125
tert-butyl (2S)-4-amino-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoate
CID 165073199
tert-butyl (2R)-3-[(4-methoxyphenyl)methylamino]-2-methylpropanoate
CID 94133637
tert-butyl (2S)-3-[(4-methoxyphenyl)methylamino]-2-methylpropanoate
CID 94133636
tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[(4-methoxyphenyl)methylamino]propanoate
CID 178183360
methyl (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutanoate
CID 43386442
tert-butyl (2S,3S)-2-[[4-(methoxymethyl)phenyl]methylamino]-3-methylpentanoate
CID 75449922
methyl 2-[(4-methoxyphenyl)methylamino]propanoate
CID 60780821
tert-butyl 2-[(4-ethylphenyl)methylamino]propanoate
CID 70950358
methyl 2-[(3-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690958
3-O-tert-butyl 1-O-methyl (2S)-2-[2-[(4-methoxyphenyl)methyl-propan-2-ylamino]ethyl]propanedioate;hydrochloride
CID 67413405
tert-butyl (3R)-3-[(4-methoxyphenyl)methylamino]heptanoate
CID 132553326

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-methylbutanoate (CID 71918080) is tert-butyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-methylbutanoate is COc1ccc(CN[C@H](C(=O)OC(C)(C)C)C(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-methylbutanoate?
The InChIKey is IFBQVDKGDKPGDJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-12(2)15(16(19)21-17(3,4)5)18-11-13-7-9-14(20-6)10-8-13/h7-10,12,15,18H,11H2,1-6H3/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-methylbutanoate?
tert-butyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-methylbutanoate has a molecular weight of 293.41 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-methylbutanoate is sourced from PubChem (CID 71918080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).