tert-butyl (2S)-2-[[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]pentanoate

C20H33NO4 — CID 97308678

IUPACtert-butyl (2S)-2-[[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]pentanoate
SMILESCCC[C@H](N[C@H](C)Cc1ccc(OC)c(OC)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H33NO4/c1-8-9-16(19(22)25-20(3,4)5)21-14(2)12-15-10-11-17(23-6)18(13-15)24-7/h10-11,13-14,16,21H,8-9,12H2,1-7H3/t14-,16+/m1/s1
InChIKeyCMENPTNVFKAYDT-ZBFHGGJFSA-N
MW351.49 g/mol
LogP3.73
Rot. Bonds9

About tert-butyl (2S)-2-[[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]pentanoate

tert-butyl (2S)-2-[[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]pentanoate (PubChem CID 97308678) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]pentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]pentanoate
PubChem CID97308678
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Nametert-butyl (2S)-2-[[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]pentanoate
SMILESCCC[C@H](N[C@H](C)Cc1ccc(OC)c(OC)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H33NO4/c1-8-9-16(19(22)25-20(3,4)5)21-14(2)12-15-10-11-17(23-6)18(13-15)24-7/h10-11,13-14,16,21H,8-9,12H2,1-7H3/t14-,16+/m1/s1
InChIKeyCMENPTNVFKAYDT-ZBFHGGJFSA-N
XLogP3.73
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propanamide
CID 43545329
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-2,2-dimethylpropanamide
CID 139749507
(2S)-3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10829890
tert-butyl (2R)-2-[(3,4-dimethoxyphenyl)methylcarbamoylamino]propanoate
CID 95302636
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (2S)-2-methylpentanoate
CID 2372721
tert-butyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 58545613
1-(3,4-dimethoxyphenyl)-2-methylpentan-3-one
CID 79019340
1-(3,4-dimethoxyphenyl)-N-propylpropan-2-amine
CID 43200450
(2S,4S)-4-[(3,4-dimethoxyphenyl)methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(4-phenylphenyl)methyl]pentanoic acid
CID 10029122
1-amino-N-[1-(3,4-dimethoxyphenyl)propan-2-yl]cyclopentane-1-carboxamide
CID 119319826
4-amino-N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-3-methoxybutanamide
CID 120591848
1-(3,4-dimethoxyphenyl)-3-propylhexan-2-amine
CID 82987406

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]pentanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]pentanoate (CID 97308678) is tert-butyl (2S)-2-[[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]pentanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]pentanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]pentanoate is CCC[C@H](N[C@H](C)Cc1ccc(OC)c(OC)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]pentanoate?
The InChIKey is CMENPTNVFKAYDT-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H33NO4/c1-8-9-16(19(22)25-20(3,4)5)21-14(2)12-15-10-11-17(23-6)18(13-15)24-7/h10-11,13-14,16,21H,8-9,12H2,1-7H3/t14-,16+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]pentanoate?
tert-butyl (2S)-2-[[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]pentanoate has a molecular weight of 351.49 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2R)-1-(3,4-dimethoxyphenyl)propan-2-yl]amino]pentanoate is sourced from PubChem (CID 97308678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).