methyl (2S)-2-[(3,3-dimethyl-1-phenylbutyl)amino]propanoate

C16H25NO2 — CID 43786798

IUPACmethyl (2S)-2-[(3,3-dimethyl-1-phenylbutyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(CC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H25NO2/c1-12(15(18)19-5)17-14(11-16(2,3)4)13-9-7-6-8-10-13/h6-10,12,14,17H,11H2,1-5H3/t12-,14?/m0/s1
InChIKeyGMQBYBVPHWELHI-NBFOIZRFSA-N
MW263.38 g/mol
LogP3.32
Rot. Bonds5

About methyl (2S)-2-[(3,3-dimethyl-1-phenylbutyl)amino]propanoate

methyl (2S)-2-[(3,3-dimethyl-1-phenylbutyl)amino]propanoate (PubChem CID 43786798) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is methyl (2S)-2-[(3,3-dimethyl-1-phenylbutyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3,3-dimethyl-1-phenylbutyl)amino]propanoate
PubChem CID43786798
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Namemethyl (2S)-2-[(3,3-dimethyl-1-phenylbutyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(CC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H25NO2/c1-12(15(18)19-5)17-14(11-16(2,3)4)13-9-7-6-8-10-13/h6-10,12,14,17H,11H2,1-5H3/t12-,14?/m0/s1
InChIKeyGMQBYBVPHWELHI-NBFOIZRFSA-N
XLogP3.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,3-dimethyl-1-phenylbutyl)amino]-3-methylbutanamide
CID 106344306
2-[(3,3-dimethyl-1-phenylbutyl)amino]-N-propylpropanamide
CID 43781317
methyl (2S)-2-[(4-methyl-4-phenylpentan-2-yl)amino]propanoate
CID 43786736
methyl 2-[(4-methyl-4-phenylpentan-2-yl)amino]propanoate
CID 60781932
3-amino-N-(3,3-dimethyl-1-phenylbutyl)butanamide
CID 60837199
[3,3-dimethyl-1-(sulfamoylamino)butyl]benzene
CID 112684756
(2S)-2-amino-N-(3,3-dimethyl-1-phenylbutyl)-4-methylpentanamide
CID 61155123
N-(1-cyclopropylethyl)-3,3-dimethyl-1-phenylbutan-1-amine
CID 43740482
2-amino-N-(3,3-dimethyl-1-phenylbutyl)-3,3-dimethylbutanamide
CID 76893437
methyl (2S)-2-[[(4-hydroxyphenyl)-phenylmethyl]amino]propanoate
CID 43723711
methyl (2S)-2-[1-(4-ethylphenyl)propylamino]propanoate
CID 43723542
2-(1-phenylbutylamino)propanamide
CID 43401102

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3,3-dimethyl-1-phenylbutyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(3,3-dimethyl-1-phenylbutyl)amino]propanoate (CID 43786798) is methyl (2S)-2-[(3,3-dimethyl-1-phenylbutyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(3,3-dimethyl-1-phenylbutyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(3,3-dimethyl-1-phenylbutyl)amino]propanoate is COC(=O)[C@H](C)NC(CC(C)(C)C)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[(3,3-dimethyl-1-phenylbutyl)amino]propanoate?
The InChIKey is GMQBYBVPHWELHI-NBFOIZRFSA-N. The full InChI is InChI=1S/C16H25NO2/c1-12(15(18)19-5)17-14(11-16(2,3)4)13-9-7-6-8-10-13/h6-10,12,14,17H,11H2,1-5H3/t12-,14?/m0/s1.
What are the key properties of methyl (2S)-2-[(3,3-dimethyl-1-phenylbutyl)amino]propanoate?
methyl (2S)-2-[(3,3-dimethyl-1-phenylbutyl)amino]propanoate has a molecular weight of 263.38 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3,3-dimethyl-1-phenylbutyl)amino]propanoate is sourced from PubChem (CID 43786798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).