4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pentanoylamino]-6-phenylhex-2-enoic acid

C22H34N2O5 — CID 123300932

IUPAC4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pentanoylamino]-6-phenylhex-2-enoic acid
SMILESCCCC(NC(O)OC(C)(C)C)C(=O)NC(C=CC(=O)O)CCc1ccccc1
InChIInChI=1S/C22H34N2O5/c1-5-9-18(24-21(28)29-22(2,3)4)20(27)23-17(14-15-19(25)26)13-12-16-10-7-6-8-11-16/h6-8,10-11,14-15,17-18,21,24,28H,5,9,12-13H2,1-4H3,(H,23,27)(H,25,26)
InChIKeyMZDYJFMRNCBIBQ-UHFFFAOYSA-N
MW406.52 g/mol
LogP2.59
Rot. Bonds12

About 4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pentanoylamino]-6-phenylhex-2-enoic acid

4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pentanoylamino]-6-phenylhex-2-enoic acid (PubChem CID 123300932) has the molecular formula C22H34N2O5 and a molecular weight of 406.52 g/mol. Its IUPAC name is 4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pentanoylamino]-6-phenylhex-2-enoic acid.

Molecular Properties

Compound Name4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pentanoylamino]-6-phenylhex-2-enoic acid
PubChem CID123300932
Molecular FormulaC22H34N2O5
Molecular Weight406.52 g/mol
Exact Mass406.25
IUPAC Name4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pentanoylamino]-6-phenylhex-2-enoic acid
SMILESCCCC(NC(O)OC(C)(C)C)C(=O)NC(C=CC(=O)O)CCc1ccccc1
InChIInChI=1S/C22H34N2O5/c1-5-9-18(24-21(28)29-22(2,3)4)20(27)23-17(14-15-19(25)26)13-12-16-10-7-6-8-11-16/h6-8,10-11,14-15,17-18,21,24,28H,5,9,12-13H2,1-4H3,(H,23,27)(H,25,26)
InChIKeyMZDYJFMRNCBIBQ-UHFFFAOYSA-N
XLogP2.59
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pentanoylamino]-6-phenylhex-2-enoate
CID 123342546
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-ethyl-6-phenylhex-2-enamide
CID 50938788
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenyl-N-propylhex-2-enamide
CID 50938680
benzyl N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenyloct-4-en-3-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 155526723
(Z)-4-oxo-4-(1-phenylhexan-3-ylamino)but-2-enoic acid
CID 102248926
4-methyl-6-phenylhex-2-enoic acid
CID 70467961
benzyl N-[(E)-6-oxo-1-phenylhept-4-en-3-yl]carbamate
CID 102041272
(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]pentanoic acid
CID 107565009
methyl 4-[[(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate
CID 50938569
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90371301
tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 54313054
(2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-4-phenylbutanoic acid
CID 103019335

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pentanoylamino]-6-phenylhex-2-enoic acid?
The IUPAC name of 4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pentanoylamino]-6-phenylhex-2-enoic acid (CID 123300932) is 4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pentanoylamino]-6-phenylhex-2-enoic acid.
What is the SMILES notation for 4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pentanoylamino]-6-phenylhex-2-enoic acid?
The canonical SMILES for 4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pentanoylamino]-6-phenylhex-2-enoic acid is CCCC(NC(O)OC(C)(C)C)C(=O)NC(C=CC(=O)O)CCc1ccccc1.
What is the InChIKey of 4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pentanoylamino]-6-phenylhex-2-enoic acid?
The InChIKey is MZDYJFMRNCBIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O5/c1-5-9-18(24-21(28)29-22(2,3)4)20(27)23-17(14-15-19(25)26)13-12-16-10-7-6-8-11-16/h6-8,10-11,14-15,17-18,21,24,28H,5,9,12-13H2,1-4H3,(H,23,27)(H,25,26).
What are the key properties of 4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pentanoylamino]-6-phenylhex-2-enoic acid?
4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pentanoylamino]-6-phenylhex-2-enoic acid has a molecular weight of 406.52 g/mol, XLogP of 2.59, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]pentanoylamino]-6-phenylhex-2-enoic acid is sourced from PubChem (CID 123300932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).