benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

C18H27NO4 — CID 122715456

IUPACbenzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
SMILESCC(C)[C@@H](C(=O)OCc1ccccc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO4/c1-13(2)15(19(6)17(21)23-18(3,4)5)16(20)22-12-14-10-8-7-9-11-14/h7-11,13,15H,12H2,1-6H3/t15-/m0/s1
InChIKeyAQUKGEIVMIHNMI-HNNXBMFYSA-N
MW321.42 g/mol
LogP3.62
Rot. Bonds5

About benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (PubChem CID 122715456) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
PubChem CID122715456
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Namebenzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
SMILESCC(C)[C@@H](C(=O)OCc1ccccc1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO4/c1-13(2)15(19(6)17(21)23-18(3,4)5)16(20)22-12-14-10-8-7-9-11-14/h7-11,13,15H,12H2,1-6H3/t15-/m0/s1
InChIKeyAQUKGEIVMIHNMI-HNNXBMFYSA-N
XLogP3.62
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-1-phenylmethoxypropan-2-yl) (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 122703485
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxybutanoic acid
CID 4623807
ditert-butyl (2S)-2-[[(2S)-3-methyl-2-[methyl(phenylmethoxycarbonyl)amino]butanoyl]amino]butanedioate
CID 86714692
benzyl N-(3,3-dimethylbutan-2-yl)-N-methylcarbamate
CID 130159197
benzyl (2R)-2-[dimethylsulfamoyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 168920072
4-[2-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutan-2-yl]benzoic acid
CID 175009272
benzyl 4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]butanoate
CID 160546469
tert-butyl N-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]-N-methylcarbamate
CID 69221436
benzyl (2R)-2-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]oxyheptanoate
CID 15606069
benzyl (2S,3R)-2-[[(2R)-2-amino-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]-3-phenylmethoxybutanoate
CID 126712426
benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate
CID 11280665

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The IUPAC name of benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (CID 122715456) is benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.
What is the SMILES notation for benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The canonical SMILES for benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is CC(C)[C@@H](C(=O)OCc1ccccc1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The InChIKey is AQUKGEIVMIHNMI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-13(2)15(19(6)17(21)23-18(3,4)5)16(20)22-12-14-10-8-7-9-11-14/h7-11,13,15H,12H2,1-6H3/t15-/m0/s1.
What are the key properties of benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate has a molecular weight of 321.42 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is sourced from PubChem (CID 122715456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).