[(E)-but-2-enyl] 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate

C21H30N2O5 — CID 10762986

IUPAC[(E)-but-2-enyl] 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate
SMILESC/C=C/COC(=O)CNC(=O)[C@H](CCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H30N2O5/c1-5-6-14-27-18(24)15-22-19(25)17(23-20(26)28-21(2,3)4)13-12-16-10-8-7-9-11-16/h5-11,17H,12-15H2,1-4H3,(H,22,25)(H,23,26)/b6-5+/t17-/m0/s1
InChIKeyJBHQHSWHQRTPTA-RTRPANQVSA-N
MW390.48 g/mol
LogP2.75
Rot. Bonds9

About [(E)-but-2-enyl] 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate

[(E)-but-2-enyl] 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate (PubChem CID 10762986) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is [(E)-but-2-enyl] 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate.

Molecular Properties

Compound Name[(E)-but-2-enyl] 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate
PubChem CID10762986
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name[(E)-but-2-enyl] 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate
SMILESC/C=C/COC(=O)CNC(=O)[C@H](CCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H30N2O5/c1-5-6-14-27-18(24)15-22-19(25)17(23-20(26)28-21(2,3)4)13-12-16-10-8-7-9-11-16/h5-11,17H,12-15H2,1-4H3,(H,22,25)(H,23,26)/b6-5+/t17-/m0/s1
InChIKeyJBHQHSWHQRTPTA-RTRPANQVSA-N
XLogP2.75
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(E)-but-2-enyl] 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 14654683
prop-2-enyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 123190001
tert-butyl N-[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 74947129
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90371301
benzyl (3S)-4-[(2-methoxy-2-oxoethyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 156621116
tert-butyl N-[1-(octylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 123530299
dimethyl-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(2-phenylethylamino)butyl]sulfanium
CID 11092235
[(E)-but-2-enyl] 2-[[3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetate
CID 23242159
methyl (2S)-3-methoxy-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoate
CID 129207441
dimethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(2-phenylethylamino)butyl]sulfanium iodide
CID 10962050
(2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
CID 153286593
tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 146265928

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate?
The IUPAC name of [(E)-but-2-enyl] 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate (CID 10762986) is [(E)-but-2-enyl] 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate.
What is the SMILES notation for [(E)-but-2-enyl] 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate?
The canonical SMILES for [(E)-but-2-enyl] 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate is C/C=C/COC(=O)CNC(=O)[C@H](CCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of [(E)-but-2-enyl] 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate?
The InChIKey is JBHQHSWHQRTPTA-RTRPANQVSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-5-6-14-27-18(24)15-22-19(25)17(23-20(26)28-21(2,3)4)13-12-16-10-8-7-9-11-16/h5-11,17H,12-15H2,1-4H3,(H,22,25)(H,23,26)/b6-5+/t17-/m0/s1.
What are the key properties of [(E)-but-2-enyl] 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate?
[(E)-but-2-enyl] 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate has a molecular weight of 390.48 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate is sourced from PubChem (CID 10762986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).