benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate

C20H32N2O3 — CID 46193688

IUPACbenzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate
SMILESCN[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C20H32N2O3/c1-14(2)12-17(21-5)19(23)22(6)18(15(3)4)20(24)25-13-16-10-8-7-9-11-16/h7-11,14-15,17-18,21H,12-13H2,1-6H3/t17-,18-/m0/s1
InChIKeyXUBMRNUDCONYOL-ROUUACIJSA-N
MW348.49 g/mol
LogP2.85
Rot. Bonds9

About benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate

benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate (PubChem CID 46193688) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate
PubChem CID46193688
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Namebenzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate
SMILESCN[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C20H32N2O3/c1-14(2)12-17(21-5)19(23)22(6)18(15(3)4)20(24)25-13-16-10-8-7-9-11-16/h7-11,14-15,17-18,21H,12-13H2,1-6H3/t17-,18-/m0/s1
InChIKeyXUBMRNUDCONYOL-ROUUACIJSA-N
XLogP2.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

trityl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate
CID 175928138
tert-butyl (2R)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate
CID 10805237
benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate;methanol;(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid
CID 159301489
(1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl) 4-methyl-2-(methylamino)pentanoate
CID 85383301
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
benzyl (2R)-4-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]pentanoate
CID 59779081
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
benzyl 2-(ethylamino)-4-methylpentanoate
CID 142463414
benzyl (2R)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate
CID 46176401
(2S)-4-methyl-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]pentanoic acid
CID 10064687
benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate
CID 11280665
benzyl (2S)-3-methyl-2-(methylamino)butanoate
CID 7020231

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate?
The IUPAC name of benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate (CID 46193688) is benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate.
What is the SMILES notation for benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate?
The canonical SMILES for benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate is CN[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate?
The InChIKey is XUBMRNUDCONYOL-ROUUACIJSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-14(2)12-17(21-5)19(23)22(6)18(15(3)4)20(24)25-13-16-10-8-7-9-11-16/h7-11,14-15,17-18,21H,12-13H2,1-6H3/t17-,18-/m0/s1.
What are the key properties of benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate?
benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate has a molecular weight of 348.49 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]butanoate is sourced from PubChem (CID 46193688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).