tert-butyl (2S,3S)-2-[[4-(methoxymethyl)phenyl]methylamino]-3-methylpentanoate

C19H31NO3 — CID 75449922

IUPACtert-butyl (2S,3S)-2-[[4-(methoxymethyl)phenyl]methylamino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NCc1ccc(COC)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H31NO3/c1-7-14(2)17(18(21)23-19(3,4)5)20-12-15-8-10-16(11-9-15)13-22-6/h8-11,14,17,20H,7,12-13H2,1-6H3/t14-,17-/m0/s1
InChIKeyMOEGYCOWCOCQKA-YOEHRIQHSA-N
MW321.46 g/mol
LogP3.68
Rot. Bonds8

About tert-butyl (2S,3S)-2-[[4-(methoxymethyl)phenyl]methylamino]-3-methylpentanoate

tert-butyl (2S,3S)-2-[[4-(methoxymethyl)phenyl]methylamino]-3-methylpentanoate (PubChem CID 75449922) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-[[4-(methoxymethyl)phenyl]methylamino]-3-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-[[4-(methoxymethyl)phenyl]methylamino]-3-methylpentanoate
PubChem CID75449922
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Nametert-butyl (2S,3S)-2-[[4-(methoxymethyl)phenyl]methylamino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NCc1ccc(COC)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H31NO3/c1-7-14(2)17(18(21)23-19(3,4)5)20-12-15-8-10-16(11-9-15)13-22-6/h8-11,14,17,20H,7,12-13H2,1-6H3/t14-,17-/m0/s1
InChIKeyMOEGYCOWCOCQKA-YOEHRIQHSA-N
XLogP3.68
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-methylbutanoate
CID 71918080
tert-butyl (2R)-2-[[4-(2-methoxyethoxy)phenyl]methylamino]-3-methylbutanoate
CID 99781125
methyl (2S)-2-(benzylamino)-3-methylpentanoate
CID 71027070
tert-butyl 2-[(4-ethylphenyl)methylamino]propanoate
CID 70950358
tert-butyl (2S,3S)-2-[(2,4-dimethoxyphenyl)methylamino]-3-methylpentanoate
CID 75449925
methyl 2-[[4-(difluoromethyl)phenyl]methylamino]-3-methylpentanoate
CID 115523737
2-[(4-chlorophenyl)methylamino]-3-methylpentanoic acid
CID 14259258
tert-butyl 2-[[4-(methoxymethyl)phenyl]methylamino]acetate
CID 112731298
methyl 2-[(3,4-dimethylphenyl)methylamino]-3-methylpentanoate
CID 43788486
tert-butyl 2-[[4-(2-methylbutan-2-yl)phenyl]methylamino]propanoate
CID 71192096
benzyl (2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]pentanoate
CID 101222864
3-methyl-2-[(4-phenylphenyl)methylamino]pentanamide
CID 77328442

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-[[4-(methoxymethyl)phenyl]methylamino]-3-methylpentanoate?
The IUPAC name of tert-butyl (2S,3S)-2-[[4-(methoxymethyl)phenyl]methylamino]-3-methylpentanoate (CID 75449922) is tert-butyl (2S,3S)-2-[[4-(methoxymethyl)phenyl]methylamino]-3-methylpentanoate.
What is the SMILES notation for tert-butyl (2S,3S)-2-[[4-(methoxymethyl)phenyl]methylamino]-3-methylpentanoate?
The canonical SMILES for tert-butyl (2S,3S)-2-[[4-(methoxymethyl)phenyl]methylamino]-3-methylpentanoate is CC[C@H](C)[C@H](NCc1ccc(COC)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-2-[[4-(methoxymethyl)phenyl]methylamino]-3-methylpentanoate?
The InChIKey is MOEGYCOWCOCQKA-YOEHRIQHSA-N. The full InChI is InChI=1S/C19H31NO3/c1-7-14(2)17(18(21)23-19(3,4)5)20-12-15-8-10-16(11-9-15)13-22-6/h8-11,14,17,20H,7,12-13H2,1-6H3/t14-,17-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-[[4-(methoxymethyl)phenyl]methylamino]-3-methylpentanoate?
tert-butyl (2S,3S)-2-[[4-(methoxymethyl)phenyl]methylamino]-3-methylpentanoate has a molecular weight of 321.46 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-[[4-(methoxymethyl)phenyl]methylamino]-3-methylpentanoate is sourced from PubChem (CID 75449922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).