tert-butyl (E,2R,5S)-2-benzyl-6-hydroxy-5-(phenylmethoxycarbonylamino)hex-3-enoate

C25H31NO5 — CID 11048169

IUPACtert-butyl (E,2R,5S)-2-benzyl-6-hydroxy-5-(phenylmethoxycarbonylamino)hex-3-enoate
SMILESCC(C)(C)OC(=O)[C@@H](/C=C/[C@@H](CO)NC(=O)OCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H31NO5/c1-25(2,3)31-23(28)21(16-19-10-6-4-7-11-19)14-15-22(17-27)26-24(29)30-18-20-12-8-5-9-13-20/h4-15,21-22,27H,16-18H2,1-3H3,(H,26,29)/b15-14+/t21-,22-/m0/s1
InChIKeyRRKDYARFVWVBPU-TYOAQRMGSA-N
MW425.53 g/mol
LogP4.03
Rot. Bonds9

About tert-butyl (E,2R,5S)-2-benzyl-6-hydroxy-5-(phenylmethoxycarbonylamino)hex-3-enoate

tert-butyl (E,2R,5S)-2-benzyl-6-hydroxy-5-(phenylmethoxycarbonylamino)hex-3-enoate (PubChem CID 11048169) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is tert-butyl (E,2R,5S)-2-benzyl-6-hydroxy-5-(phenylmethoxycarbonylamino)hex-3-enoate.

Molecular Properties

Compound Nametert-butyl (E,2R,5S)-2-benzyl-6-hydroxy-5-(phenylmethoxycarbonylamino)hex-3-enoate
PubChem CID11048169
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Nametert-butyl (E,2R,5S)-2-benzyl-6-hydroxy-5-(phenylmethoxycarbonylamino)hex-3-enoate
SMILESCC(C)(C)OC(=O)[C@@H](/C=C/[C@@H](CO)NC(=O)OCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H31NO5/c1-25(2,3)31-23(28)21(16-19-10-6-4-7-11-19)14-15-22(17-27)26-24(29)30-18-20-12-8-5-9-13-20/h4-15,21-22,27H,16-18H2,1-3H3,(H,26,29)/b15-14+/t21-,22-/m0/s1
InChIKeyRRKDYARFVWVBPU-TYOAQRMGSA-N
XLogP4.03
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(E,2R,5R)-5-methyl-1,6-diphenylhex-3-en-2-yl]carbamate
CID 58416912
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
tert-butyl (E,2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)hex-4-enoate
CID 101148266
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
tert-butyl 3-(4-formylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 57194573
tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
CID 54562701
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
tert-butyl (2S)-3-bromo-2-(phenylmethoxycarbonylamino)propanoate
CID 140830788
(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 54362384
3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 20674470
3-hydroxy-2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 135285136

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E,2R,5S)-2-benzyl-6-hydroxy-5-(phenylmethoxycarbonylamino)hex-3-enoate?
The IUPAC name of tert-butyl (E,2R,5S)-2-benzyl-6-hydroxy-5-(phenylmethoxycarbonylamino)hex-3-enoate (CID 11048169) is tert-butyl (E,2R,5S)-2-benzyl-6-hydroxy-5-(phenylmethoxycarbonylamino)hex-3-enoate.
What is the SMILES notation for tert-butyl (E,2R,5S)-2-benzyl-6-hydroxy-5-(phenylmethoxycarbonylamino)hex-3-enoate?
The canonical SMILES for tert-butyl (E,2R,5S)-2-benzyl-6-hydroxy-5-(phenylmethoxycarbonylamino)hex-3-enoate is CC(C)(C)OC(=O)[C@@H](/C=C/[C@@H](CO)NC(=O)OCc1ccccc1)Cc1ccccc1.
What is the InChIKey of tert-butyl (E,2R,5S)-2-benzyl-6-hydroxy-5-(phenylmethoxycarbonylamino)hex-3-enoate?
The InChIKey is RRKDYARFVWVBPU-TYOAQRMGSA-N. The full InChI is InChI=1S/C25H31NO5/c1-25(2,3)31-23(28)21(16-19-10-6-4-7-11-19)14-15-22(17-27)26-24(29)30-18-20-12-8-5-9-13-20/h4-15,21-22,27H,16-18H2,1-3H3,(H,26,29)/b15-14+/t21-,22-/m0/s1.
What are the key properties of tert-butyl (E,2R,5S)-2-benzyl-6-hydroxy-5-(phenylmethoxycarbonylamino)hex-3-enoate?
tert-butyl (E,2R,5S)-2-benzyl-6-hydroxy-5-(phenylmethoxycarbonylamino)hex-3-enoate has a molecular weight of 425.53 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E,2R,5S)-2-benzyl-6-hydroxy-5-(phenylmethoxycarbonylamino)hex-3-enoate is sourced from PubChem (CID 11048169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).