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

C19H31NO4 — CID 75449925

IUPACtert-butyl (2S,3S)-2-[(2,4-dimethoxyphenyl)methylamino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NCc1ccc(OC)cc1OC)C(=O)OC(C)(C)C
InChIInChI=1S/C19H31NO4/c1-8-13(2)17(18(21)24-19(3,4)5)20-12-14-9-10-15(22-6)11-16(14)23-7/h9-11,13,17,20H,8,12H2,1-7H3/t13-,17-/m0/s1
InChIKeyHIVHEJBCRUVYKT-GUYCJALGSA-N
MW337.46 g/mol
LogP3.55
Rot. Bonds8

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

tert-butyl (2S,3S)-2-[(2,4-dimethoxyphenyl)methylamino]-3-methylpentanoate (PubChem CID 75449925) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-[(2,4-dimethoxyphenyl)methylamino]-3-methylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-[(2,4-dimethoxyphenyl)methylamino]-3-methylpentanoate
PubChem CID75449925
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Nametert-butyl (2S,3S)-2-[(2,4-dimethoxyphenyl)methylamino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NCc1ccc(OC)cc1OC)C(=O)OC(C)(C)C
InChIInChI=1S/C19H31NO4/c1-8-13(2)17(18(21)24-19(3,4)5)20-12-14-9-10-15(22-6)11-16(14)23-7/h9-11,13,17,20H,8,12H2,1-7H3/t13-,17-/m0/s1
InChIKeyHIVHEJBCRUVYKT-GUYCJALGSA-N
XLogP3.55
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[2-(2,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 110607072
ethyl 2-[(2,4-dimethoxyphenyl)methylamino]butanoate
CID 64669981
tert-butyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-methylbutanoate
CID 71918080
tert-butyl N-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]carbamate
CID 103641097
tert-butyl N-[1-[(2,4-dimethoxyphenyl)methylamino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 130363598
1-[(2,4-dimethoxyphenyl)methyl]-3-ethylurea
CID 47277960
2-[(2,5-dimethoxyphenyl)methylamino]butanoic acid
CID 82364659
(2,4-dimethoxyphenyl)methylurea
CID 53362457
N-[(2,4-dimethoxyphenyl)methyl]-1-phenylethanamine;oxalic acid
CID 17052931
(2R)-2-bromo-N-[(2,4-dimethoxyphenyl)methyl]butanamide
CID 92864173
3-[(2,4-dimethoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 104666985
(2S)-2-[(2,4-dimethoxyphenyl)methylamino]hexanoic acid
CID 120511723

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-[(2,4-dimethoxyphenyl)methylamino]-3-methylpentanoate?
The IUPAC name of tert-butyl (2S,3S)-2-[(2,4-dimethoxyphenyl)methylamino]-3-methylpentanoate (CID 75449925) is tert-butyl (2S,3S)-2-[(2,4-dimethoxyphenyl)methylamino]-3-methylpentanoate.
What is the SMILES notation for tert-butyl (2S,3S)-2-[(2,4-dimethoxyphenyl)methylamino]-3-methylpentanoate?
The canonical SMILES for tert-butyl (2S,3S)-2-[(2,4-dimethoxyphenyl)methylamino]-3-methylpentanoate is CC[C@H](C)[C@H](NCc1ccc(OC)cc1OC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-2-[(2,4-dimethoxyphenyl)methylamino]-3-methylpentanoate?
The InChIKey is HIVHEJBCRUVYKT-GUYCJALGSA-N. The full InChI is InChI=1S/C19H31NO4/c1-8-13(2)17(18(21)24-19(3,4)5)20-12-14-9-10-15(22-6)11-16(14)23-7/h9-11,13,17,20H,8,12H2,1-7H3/t13-,17-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-[(2,4-dimethoxyphenyl)methylamino]-3-methylpentanoate?
tert-butyl (2S,3S)-2-[(2,4-dimethoxyphenyl)methylamino]-3-methylpentanoate has a molecular weight of 337.46 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-[(2,4-dimethoxyphenyl)methylamino]-3-methylpentanoate is sourced from PubChem (CID 75449925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).