methyl (2S)-3-methyl-2-[[(1S)-2-methyl-1-phenylpropyl]amino]butanoate

C16H25NO2 — CID 93043992

IUPACmethyl (2S)-3-methyl-2-[[(1S)-2-methyl-1-phenylpropyl]amino]butanoate
SMILESCOC(=O)[C@@H](N[C@H](c1ccccc1)C(C)C)C(C)C
InChIInChI=1S/C16H25NO2/c1-11(2)14(13-9-7-6-8-10-13)17-15(12(3)4)16(18)19-5/h6-12,14-15,17H,1-5H3/t14-,15-/m0/s1
InChIKeyBHEOMADTPRUBGS-GJZGRUSLSA-N
MW263.38 g/mol
LogP3.17
Rot. Bonds6

About methyl (2S)-3-methyl-2-[[(1S)-2-methyl-1-phenylpropyl]amino]butanoate

methyl (2S)-3-methyl-2-[[(1S)-2-methyl-1-phenylpropyl]amino]butanoate (PubChem CID 93043992) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[(1S)-2-methyl-1-phenylpropyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[(1S)-2-methyl-1-phenylpropyl]amino]butanoate
PubChem CID93043992
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Namemethyl (2S)-3-methyl-2-[[(1S)-2-methyl-1-phenylpropyl]amino]butanoate
SMILESCOC(=O)[C@@H](N[C@H](c1ccccc1)C(C)C)C(C)C
InChIInChI=1S/C16H25NO2/c1-11(2)14(13-9-7-6-8-10-13)17-15(12(3)4)16(18)19-5/h6-12,14-15,17H,1-5H3/t14-,15-/m0/s1
InChIKeyBHEOMADTPRUBGS-GJZGRUSLSA-N
XLogP3.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 43386362
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CID 9132466
(2S)-2-[[(1S)-2-methyl-1-phenylpropyl]amino]propanamide
CID 9132458
2-methyl-N-(2-methyl-1-phenylpropyl)-1-phenylpropan-1-amine
CID 3845327
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ethyl (2R)-2-[[(1R,2S)-2,3-diethoxy-3-oxo-1-phenylpropyl]amino]-3-methylbutanoate
CID 44604858
methyl (2S)-3-methyl-2-[(4-methyl-1-phenylpentan-3-yl)amino]butanoate
CID 24808744
methyl (2R,3R)-3-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate
CID 14027268
2-[(2-methyl-1-phenylpropyl)amino]butanoic acid
CID 113292394
methyl (2R,3S)-3-anilino-2-methyl-3-phenylpropanoate
CID 11780569
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CID 101468384

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[(1S)-2-methyl-1-phenylpropyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[(1S)-2-methyl-1-phenylpropyl]amino]butanoate (CID 93043992) is methyl (2S)-3-methyl-2-[[(1S)-2-methyl-1-phenylpropyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[(1S)-2-methyl-1-phenylpropyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[(1S)-2-methyl-1-phenylpropyl]amino]butanoate is COC(=O)[C@@H](N[C@H](c1ccccc1)C(C)C)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[(1S)-2-methyl-1-phenylpropyl]amino]butanoate?
The InChIKey is BHEOMADTPRUBGS-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H25NO2/c1-11(2)14(13-9-7-6-8-10-13)17-15(12(3)4)16(18)19-5/h6-12,14-15,17H,1-5H3/t14-,15-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[(1S)-2-methyl-1-phenylpropyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[(1S)-2-methyl-1-phenylpropyl]amino]butanoate has a molecular weight of 263.38 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[(1S)-2-methyl-1-phenylpropyl]amino]butanoate is sourced from PubChem (CID 93043992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).