(2,4,5-trichlorophenyl) 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C20H20Cl3NO5 — CID 4231441

IUPAC(2,4,5-trichlorophenyl) 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(=O)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C20H20Cl3NO5/c1-20(2,3)29-19(27)24-16(8-11-4-6-12(25)7-5-11)18(26)28-17-10-14(22)13(21)9-15(17)23/h4-7,9-10,16,25H,8H2,1-3H3,(H,24,27)
InChIKeyRDWNBTYDIJVFKP-UHFFFAOYSA-N
MW460.74 g/mol
LogP5.39
Rot. Bonds5

About (2,4,5-trichlorophenyl) 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

(2,4,5-trichlorophenyl) 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 4231441) has the molecular formula C20H20Cl3NO5 and a molecular weight of 460.74 g/mol. Its IUPAC name is (2,4,5-trichlorophenyl) 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name(2,4,5-trichlorophenyl) 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID4231441
Molecular FormulaC20H20Cl3NO5
Molecular Weight460.74 g/mol
Exact Mass459.04
IUPAC Name(2,4,5-trichlorophenyl) 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(=O)Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C20H20Cl3NO5/c1-20(2,3)29-19(27)24-16(8-11-4-6-12(25)7-5-11)18(26)28-17-10-14(22)13(21)9-15(17)23/h4-7,9-10,16,25H,8H2,1-3H3,(H,24,27)
InChIKeyRDWNBTYDIJVFKP-UHFFFAOYSA-N
XLogP5.39
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.74
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,4,5-trichlorophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 13055275
bis((2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid);zinc
CID 11114823
methylsulfanylmethyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10871564
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 102254689
fluorosulfonyl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175852016
benzhydryl (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14560579
dicyclopropylmethyl (2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 71146931
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-methylsulfanylpropanoyl]amino]propanoate
CID 58877390
tert-butyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]amino]propanoate
CID 100959172
2-prop-2-ynylpent-4-ynyl 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 126673261
methyl (2S,3S)-3-hydroxy-2-[[(2R)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
CID 7032273
tert-butyl N-[3-(4-chlorophenyl)-1-[2-(4-hydroxyphenyl)ethylamino]-1-oxopropan-2-yl]carbamate
CID 134834483

Frequently Asked Questions

What is the IUPAC name of (2,4,5-trichlorophenyl) 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of (2,4,5-trichlorophenyl) 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 4231441) is (2,4,5-trichlorophenyl) 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for (2,4,5-trichlorophenyl) 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for (2,4,5-trichlorophenyl) 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(=O)Oc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of (2,4,5-trichlorophenyl) 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is RDWNBTYDIJVFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl3NO5/c1-20(2,3)29-19(27)24-16(8-11-4-6-12(25)7-5-11)18(26)28-17-10-14(22)13(21)9-15(17)23/h4-7,9-10,16,25H,8H2,1-3H3,(H,24,27).
What are the key properties of (2,4,5-trichlorophenyl) 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
(2,4,5-trichlorophenyl) 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 460.74 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,5-trichlorophenyl) 3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 4231441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).