tert-butyl (E,2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)hex-4-enoate

C19H27NO4 — CID 101148266

IUPACtert-butyl (E,2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)hex-4-enoate
SMILESC/C=C/[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO4/c1-6-10-14(2)16(17(21)24-19(3,4)5)20-18(22)23-13-15-11-8-7-9-12-15/h6-12,14,16H,13H2,1-5H3,(H,20,22)/b10-6+/t14-,16-/m1/s1
InChIKeySHKDVXUQPJMMQP-YHOLHYGNSA-N
MW333.43 g/mol
LogP3.84
Rot. Bonds6

About tert-butyl (E,2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)hex-4-enoate

tert-butyl (E,2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)hex-4-enoate (PubChem CID 101148266) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl (E,2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)hex-4-enoate.

Molecular Properties

Compound Nametert-butyl (E,2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)hex-4-enoate
PubChem CID101148266
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Nametert-butyl (E,2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)hex-4-enoate
SMILESC/C=C/[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO4/c1-6-10-14(2)16(17(21)24-19(3,4)5)20-18(22)23-13-15-11-8-7-9-12-15/h6-12,14,16H,13H2,1-5H3,(H,20,22)/b10-6+/t14-,16-/m1/s1
InChIKeySHKDVXUQPJMMQP-YHOLHYGNSA-N
XLogP3.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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 (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
tert-butyl (2S,3R)-5-bromo-3-methyl-2-(phenylmethoxycarbonylamino)hex-5-enoate
CID 101220368
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
benzyl N-[(2S,3R)-3-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxobutan-2-yl]carbamate
CID 131878189
benzyl N-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 77305270
(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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)hex-4-enoate?
The IUPAC name of tert-butyl (E,2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)hex-4-enoate (CID 101148266) is tert-butyl (E,2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)hex-4-enoate.
What is the SMILES notation for tert-butyl (E,2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)hex-4-enoate?
The canonical SMILES for tert-butyl (E,2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)hex-4-enoate is C/C=C/[C@@H](C)[C@@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E,2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)hex-4-enoate?
The InChIKey is SHKDVXUQPJMMQP-YHOLHYGNSA-N. The full InChI is InChI=1S/C19H27NO4/c1-6-10-14(2)16(17(21)24-19(3,4)5)20-18(22)23-13-15-11-8-7-9-12-15/h6-12,14,16H,13H2,1-5H3,(H,20,22)/b10-6+/t14-,16-/m1/s1.
What are the key properties of tert-butyl (E,2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)hex-4-enoate?
tert-butyl (E,2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)hex-4-enoate has a molecular weight of 333.43 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)hex-4-enoate is sourced from PubChem (CID 101148266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).