tert-butyl (2S,3R)-5-bromo-3-methyl-2-(phenylmethoxycarbonylamino)hex-5-enoate

C19H26BrNO4 — CID 101220368

IUPACtert-butyl (2S,3R)-5-bromo-3-methyl-2-(phenylmethoxycarbonylamino)hex-5-enoate
SMILESC=C(Br)C[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H26BrNO4/c1-13(11-14(2)20)16(17(22)25-19(3,4)5)21-18(23)24-12-15-9-7-6-8-10-15/h6-10,13,16H,2,11-12H2,1,3-5H3,(H,21,23)/t13-,16+/m1/s1
InChIKeyMRQHUUMINNWXEP-CJNGLKHVSA-N
MW412.32 g/mol
LogP4.56
Rot. Bonds7

About tert-butyl (2S,3R)-5-bromo-3-methyl-2-(phenylmethoxycarbonylamino)hex-5-enoate

tert-butyl (2S,3R)-5-bromo-3-methyl-2-(phenylmethoxycarbonylamino)hex-5-enoate (PubChem CID 101220368) has the molecular formula C19H26BrNO4 and a molecular weight of 412.32 g/mol. Its IUPAC name is tert-butyl (2S,3R)-5-bromo-3-methyl-2-(phenylmethoxycarbonylamino)hex-5-enoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-5-bromo-3-methyl-2-(phenylmethoxycarbonylamino)hex-5-enoate
PubChem CID101220368
Molecular FormulaC19H26BrNO4
Molecular Weight412.32 g/mol
Exact Mass411.10
IUPAC Nametert-butyl (2S,3R)-5-bromo-3-methyl-2-(phenylmethoxycarbonylamino)hex-5-enoate
SMILESC=C(Br)C[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H26BrNO4/c1-13(11-14(2)20)16(17(22)25-19(3,4)5)21-18(23)24-12-15-9-7-6-8-10-15/h6-10,13,16H,2,11-12H2,1,3-5H3,(H,21,23)/t13-,16+/m1/s1
InChIKeyMRQHUUMINNWXEP-CJNGLKHVSA-N
XLogP4.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
CID 54562701
tert-butyl (E,2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)hex-4-enoate
CID 101148266
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
2-[(1S)-2-[(2-methylpropan-2-yl)oxy]-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]pent-4-enoic acid
CID 14354258
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate
CID 140830788
tert-butyl (3S)-4-hydroxy-3-(phenylmethoxycarbonylamino)pentanoate
CID 91448999
(3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 70496555
tert-butyl 5-methyl-3-oxo-4-(phenylmethoxycarbonylamino)hexanoate
CID 21219327
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 171782458
tert-butyl (2R)-3-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
CID 66843039

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-5-bromo-3-methyl-2-(phenylmethoxycarbonylamino)hex-5-enoate?
The IUPAC name of tert-butyl (2S,3R)-5-bromo-3-methyl-2-(phenylmethoxycarbonylamino)hex-5-enoate (CID 101220368) is tert-butyl (2S,3R)-5-bromo-3-methyl-2-(phenylmethoxycarbonylamino)hex-5-enoate.
What is the SMILES notation for tert-butyl (2S,3R)-5-bromo-3-methyl-2-(phenylmethoxycarbonylamino)hex-5-enoate?
The canonical SMILES for tert-butyl (2S,3R)-5-bromo-3-methyl-2-(phenylmethoxycarbonylamino)hex-5-enoate is C=C(Br)C[C@@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-5-bromo-3-methyl-2-(phenylmethoxycarbonylamino)hex-5-enoate?
The InChIKey is MRQHUUMINNWXEP-CJNGLKHVSA-N. The full InChI is InChI=1S/C19H26BrNO4/c1-13(11-14(2)20)16(17(22)25-19(3,4)5)21-18(23)24-12-15-9-7-6-8-10-15/h6-10,13,16H,2,11-12H2,1,3-5H3,(H,21,23)/t13-,16+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-5-bromo-3-methyl-2-(phenylmethoxycarbonylamino)hex-5-enoate?
tert-butyl (2S,3R)-5-bromo-3-methyl-2-(phenylmethoxycarbonylamino)hex-5-enoate has a molecular weight of 412.32 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-5-bromo-3-methyl-2-(phenylmethoxycarbonylamino)hex-5-enoate is sourced from PubChem (CID 101220368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).