[(E)-4-oxo-4-phenylbut-2-en-2-yl] (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate

C21H21NO6 — CID 169006953

IUPAC[(E)-4-oxo-4-phenylbut-2-en-2-yl] (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
SMILESC/C(=C\C(=O)c1ccccc1)OC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H21NO6/c1-15(12-19(24)17-10-6-3-7-11-17)28-20(25)18(13-23)22-21(26)27-14-16-8-4-2-5-9-16/h2-12,18,23H,13-14H2,1H3,(H,22,26)/b15-12+/t18-/m0/s1
InChIKeyGCIOWESNCBARGP-XOVFHRFOSA-N
MW383.40 g/mol
LogP2.60
Rot. Bonds8

About [(E)-4-oxo-4-phenylbut-2-en-2-yl] (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate

[(E)-4-oxo-4-phenylbut-2-en-2-yl] (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 169006953) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is [(E)-4-oxo-4-phenylbut-2-en-2-yl] (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[(E)-4-oxo-4-phenylbut-2-en-2-yl] (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID169006953
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name[(E)-4-oxo-4-phenylbut-2-en-2-yl] (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
SMILESC/C(=C\C(=O)c1ccccc1)OC(=O)[C@H](CO)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H21NO6/c1-15(12-19(24)17-10-6-3-7-11-17)28-20(25)18(13-23)22-21(26)27-14-16-8-4-2-5-9-16/h2-12,18,23H,13-14H2,1H3,(H,22,26)/b15-12+/t18-/m0/s1
InChIKeyGCIOWESNCBARGP-XOVFHRFOSA-N
XLogP2.60
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
[(E)-4-oxo-4-phenylbut-2-en-2-yl] (2S)-5-[bis(phenylmethoxycarbonylamino)methylideneamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 169006916
benzyl 2-(ethoxycarbonylamino)-3-hydroxypropanoate;hydrate
CID 174458411
[2-[1-[(2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]oxy-2-methylpropan-2-yl]oxy-2-methylpropyl] (2R)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 154146913
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748
methyl (2S)-3-hydroxy-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanethioyl]amino]propanoate
CID 10927865
benzyl N-[(2S,4R,5R)-1,4,5,6-tetrahydroxy-3-oxohexan-2-yl]carbamate
CID 54273519
benzyl N-[1-[(1-hydrazinyl-3-hydroxy-1-oxopropan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 165355789
benzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 11071675
methyl (2S)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 14777794
methyl (2R)-3-hydroxy-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 23250973

Frequently Asked Questions

What is the IUPAC name of [(E)-4-oxo-4-phenylbut-2-en-2-yl] (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of [(E)-4-oxo-4-phenylbut-2-en-2-yl] (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate (CID 169006953) is [(E)-4-oxo-4-phenylbut-2-en-2-yl] (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for [(E)-4-oxo-4-phenylbut-2-en-2-yl] (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for [(E)-4-oxo-4-phenylbut-2-en-2-yl] (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate is C/C(=C\C(=O)c1ccccc1)OC(=O)[C@H](CO)NC(=O)OCc1ccccc1.
What is the InChIKey of [(E)-4-oxo-4-phenylbut-2-en-2-yl] (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is GCIOWESNCBARGP-XOVFHRFOSA-N. The full InChI is InChI=1S/C21H21NO6/c1-15(12-19(24)17-10-6-3-7-11-17)28-20(25)18(13-23)22-21(26)27-14-16-8-4-2-5-9-16/h2-12,18,23H,13-14H2,1H3,(H,22,26)/b15-12+/t18-/m0/s1.
What are the key properties of [(E)-4-oxo-4-phenylbut-2-en-2-yl] (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate?
[(E)-4-oxo-4-phenylbut-2-en-2-yl] (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 383.40 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-oxo-4-phenylbut-2-en-2-yl] (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 169006953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).