2-[[2-[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]acetyl]amino]-3-phenylpropanoic acid

C26H25Br2ClN2O4 — CID 69245217

IUPAC2-[[2-[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]acetyl]amino]-3-phenylpropanoic acid
SMILESCCNc1cc(Cl)cc(COc2c(Br)cc(CC(=O)NC(Cc3ccccc3)C(=O)O)cc2Br)c1
InChIInChI=1S/C26H25Br2ClN2O4/c1-2-30-20-9-18(8-19(29)14-20)15-35-25-21(27)10-17(11-22(25)28)13-24(32)31-23(26(33)34)12-16-6-4-3-5-7-16/h3-11,14,23,30H,2,12-13,15H2,1H3,(H,31,32)(H,33,34)
InChIKeyAXWJTBFIEKXKNL-UHFFFAOYSA-N
MW624.76 g/mol
LogP6.23
Rot. Bonds11

About 2-[[2-[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]acetyl]amino]-3-phenylpropanoic acid

2-[[2-[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 69245217) has the molecular formula C26H25Br2ClN2O4 and a molecular weight of 624.76 g/mol. Its IUPAC name is 2-[[2-[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]acetyl]amino]-3-phenylpropanoic acid
PubChem CID69245217
Molecular FormulaC26H25Br2ClN2O4
Molecular Weight624.76 g/mol
Exact Mass621.99
IUPAC Name2-[[2-[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]acetyl]amino]-3-phenylpropanoic acid
SMILESCCNc1cc(Cl)cc(COc2c(Br)cc(CC(=O)NC(Cc3ccccc3)C(=O)O)cc2Br)c1
InChIInChI=1S/C26H25Br2ClN2O4/c1-2-30-20-9-18(8-19(29)14-20)15-35-25-21(27)10-17(11-22(25)28)13-24(32)31-23(26(33)34)12-16-6-4-3-5-7-16/h3-11,14,23,30H,2,12-13,15H2,1H3,(H,31,32)(H,33,34)
InChIKeyAXWJTBFIEKXKNL-UHFFFAOYSA-N
XLogP6.23
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.76
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]acetyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

3-[4-[(3-amino-5-methylphenyl)methoxy]-3,5-dibromophenyl]propanoic acid;3-[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]propanoic acid
CID 158558826
3-[3,5-dibromo-4-[[3-chloro-5-(propan-2-ylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]propanoic acid
CID 87883304
2-[(3,5-dichlorophenyl)carbamoylamino]-3-phenylpropanoic acid
CID 4032418
(2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 58683370
2-[3,5-dibromo-4-[[3-(methylamino)phenyl]methoxy]phenyl]acetic acid
CID 69246244
(2S)-2-[[(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 124523484
(2S)-2-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 95066415
(2R)-2-[(2-phenoxyacetyl)amino]-3-phenylpropanoic acid
CID 699216
[2-[[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]benzoyl]amino]acetyl] 2-[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]acetate
CID 87883333
2-amino-3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid;N,N-diethylethanamine
CID 10166641
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068
(2S)-2-(2-chloroiminopropanoylamino)-3-phenylpropanoic acid
CID 71348421

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]acetyl]amino]-3-phenylpropanoic acid (CID 69245217) is 2-[[2-[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]acetyl]amino]-3-phenylpropanoic acid is CCNc1cc(Cl)cc(COc2c(Br)cc(CC(=O)NC(Cc3ccccc3)C(=O)O)cc2Br)c1.
What is the InChIKey of 2-[[2-[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is AXWJTBFIEKXKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Br2ClN2O4/c1-2-30-20-9-18(8-19(29)14-20)15-35-25-21(27)10-17(11-22(25)28)13-24(32)31-23(26(33)34)12-16-6-4-3-5-7-16/h3-11,14,23,30H,2,12-13,15H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 2-[[2-[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]acetyl]amino]-3-phenylpropanoic acid?
2-[[2-[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 624.76 g/mol, XLogP of 6.23, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3,5-dibromo-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 69245217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).