2-[[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid

C21H28N4O6 — CID 21303285

IUPAC2-[[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(CC(NC(=O)C(Cc2cnc[nH]2)NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C21H28N4O6/c1-21(2,3)31-20(29)25-16(10-14-11-22-12-23-14)18(26)24-17(19(27)28)9-13-5-7-15(30-4)8-6-13/h5-8,11-12,16-17H,9-10H2,1-4H3,(H,22,23)(H,24,26)(H,25,29)(H,27,28)
InChIKeyNBUMFPQSIRBTHO-UHFFFAOYSA-N
MW432.48 g/mol
LogP1.67
Rot. Bonds9

About 2-[[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid

2-[[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid (PubChem CID 21303285) has the molecular formula C21H28N4O6 and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-[[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid
PubChem CID21303285
Molecular FormulaC21H28N4O6
Molecular Weight432.48 g/mol
Exact Mass432.20
IUPAC Name2-[[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(CC(NC(=O)C(Cc2cnc[nH]2)NC(=O)OC(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C21H28N4O6/c1-21(2,3)31-20(29)25-16(10-14-11-22-12-23-14)18(26)24-17(19(27)28)9-13-5-7-15(30-4)8-6-13/h5-8,11-12,16-17H,9-10H2,1-4H3,(H,22,23)(H,24,26)(H,25,29)(H,27,28)
InChIKeyNBUMFPQSIRBTHO-UHFFFAOYSA-N
XLogP1.67
TPSA142.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-(1H-imidazol-5-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoic acid
CID 175125515
2-[[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylsulfanylbutanoic acid
CID 78480744
(2S)-3-(1H-imidazol-5-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid
CID 697445
(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]propanoic acid
CID 155905075
tert-butyl N-[(2S)-1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 18645442
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
tert-butyl N-[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 140888192
(3S)-2-cyclohexyl-2-hydroxy-3-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]amino]butanoic acid
CID 70362533
tert-butyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-[[6-[(4-fluorophenyl)methylamino]-6-oxohexyl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 10700583
2-[[2-[[2-(2-aminopropanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 18236123
methyl 3-(1H-imidazol-5-yl)-2-[methyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoate
CID 14560189
tert-butyl (2S)-2-[[(2R)-4-amino-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 124870580

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid?
The IUPAC name of 2-[[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid (CID 21303285) is 2-[[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for 2-[[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid is COc1ccc(CC(NC(=O)C(Cc2cnc[nH]2)NC(=O)OC(C)(C)C)C(=O)O)cc1.
What is the InChIKey of 2-[[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid?
The InChIKey is NBUMFPQSIRBTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O6/c1-21(2,3)31-20(29)25-16(10-14-11-22-12-23-14)18(26)24-17(19(27)28)9-13-5-7-15(30-4)8-6-13/h5-8,11-12,16-17H,9-10H2,1-4H3,(H,22,23)(H,24,26)(H,25,29)(H,27,28).
What are the key properties of 2-[[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid?
2-[[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid has a molecular weight of 432.48 g/mol, XLogP of 1.67, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 21303285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).