tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C17H25NO4 — CID 15600481

IUPACtert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO4/c1-12(2)14(15(19)22-17(3,4)5)18-16(20)21-11-13-9-7-6-8-10-13/h6-10,12,14H,11H2,1-5H3,(H,18,20)/t14-/m0/s1
InChIKeyYRHPJONYYIHCIG-AWEZNQCLSA-N
MW307.39 g/mol
LogP3.28
Rot. Bonds5

About tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 15600481) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID15600481
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Nametert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO4/c1-12(2)14(15(19)22-17(3,4)5)18-16(20)21-11-13-9-7-6-8-10-13/h6-10,12,14H,11H2,1-5H3,(H,18,20)/t14-/m0/s1
InChIKeyYRHPJONYYIHCIG-AWEZNQCLSA-N
XLogP3.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
CID 54562701
tert-butyl (2R)-3-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
CID 66843039
tert-butyl 5-methyl-3-oxo-4-(phenylmethoxycarbonylamino)hexanoate
CID 21219327
tert-butyl (E,2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)hex-4-enoate
CID 101148266
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]pent-4-enoic acid
CID 14354258
[2-methyl-4-(phenylmethoxycarbonylamino)butan-2-yl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 171621352
(2-carboxyoxy-2-methylpropyl) (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 139931595
[(2S)-1-oxo-1-phenylmethoxypropan-2-yl] (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14379043
2-(phenylmethoxycarbonylamino)ethyl (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 166063098
tert-butyl 2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]acetate
CID 10412070

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 15600481) is tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is YRHPJONYYIHCIG-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25NO4/c1-12(2)14(15(19)22-17(3,4)5)18-16(20)21-11-13-9-7-6-8-10-13/h6-10,12,14H,11H2,1-5H3,(H,18,20)/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 307.39 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 15600481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).