(2S)-2-[[(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid

C27H25BrClNO5 — CID 124523484

IUPAC(2S)-2-[[(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid
SMILESCCOc1cc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C27H25BrClNO5/c1-2-34-24-16-19(14-21(28)26(24)35-17-20-10-6-7-11-22(20)29)12-13-25(31)30-23(27(32)33)15-18-8-4-3-5-9-18/h3-14,16,23H,2,15,17H2,1H3,(H,30,31)(H,32,33)/b13-12+/t23-/m0/s1
InChIKeyCZLFTUWVZYLRKS-OTOIZHKDSA-N
MW558.86 g/mol
LogP5.91
Rot. Bonds11

About (2S)-2-[[(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid (PubChem CID 124523484) has the molecular formula C27H25BrClNO5 and a molecular weight of 558.86 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid
PubChem CID124523484
Molecular FormulaC27H25BrClNO5
Molecular Weight558.86 g/mol
Exact Mass557.06
IUPAC Name(2S)-2-[[(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid
SMILESCCOc1cc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C27H25BrClNO5/c1-2-34-24-16-19(14-21(28)26(24)35-17-20-10-6-7-11-22(20)29)12-13-25(31)30-23(27(32)33)15-18-8-4-3-5-9-18/h3-14,16,23H,2,15,17H2,1H3,(H,30,31)(H,32,33)/b13-12+/t23-/m0/s1
InChIKeyCZLFTUWVZYLRKS-OTOIZHKDSA-N
XLogP5.91
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.86
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoate
CID 102535059
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-bromo-4-ethylphenyl)prop-2-enamide
CID 53267982
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)prop-2-enamide
CID 53267052
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-bromophenyl)prop-2-enamide
CID 53267093
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-nitrophenyl)prop-2-enamide
CID 53267132
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 53267069
propyl 4-[[(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoyl]amino]benzoate
CID 53267023
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 53267438
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 53267018
3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 3525198
3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 20984005
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 53267049

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid (CID 124523484) is (2S)-2-[[(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid is CCOc1cc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc(Br)c1OCc1ccccc1Cl.
What is the InChIKey of (2S)-2-[[(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid?
The InChIKey is CZLFTUWVZYLRKS-OTOIZHKDSA-N. The full InChI is InChI=1S/C27H25BrClNO5/c1-2-34-24-16-19(14-21(28)26(24)35-17-20-10-6-7-11-22(20)29)12-13-25(31)30-23(27(32)33)15-18-8-4-3-5-9-18/h3-14,16,23H,2,15,17H2,1H3,(H,30,31)(H,32,33)/b13-12+/t23-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid has a molecular weight of 558.86 g/mol, XLogP of 5.91, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 124523484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).