3-(4-hydroxyphenyl)-2-[[2-[4-methyl-2-(1-oxo-3,4-dihydroisochromen-3-yl)phenoxy]acetyl]amino]propanoic acid

C27H25NO7 — CID 91927941

IUPAC3-(4-hydroxyphenyl)-2-[[2-[4-methyl-2-(1-oxo-3,4-dihydroisochromen-3-yl)phenoxy]acetyl]amino]propanoic acid
SMILESCc1ccc(OCC(=O)NC(Cc2ccc(O)cc2)C(=O)O)c(C2Cc3ccccc3C(=O)O2)c1
InChIInChI=1S/C27H25NO7/c1-16-6-11-23(21(12-16)24-14-18-4-2-3-5-20(18)27(33)35-24)34-15-25(30)28-22(26(31)32)13-17-7-9-19(29)10-8-17/h2-12,22,24,29H,13-15H2,1H3,(H,28,30)(H,31,32)
InChIKeyNWVNYSGZRPZWBS-UHFFFAOYSA-N
MW475.50 g/mol
LogP3.35
Rot. Bonds8

About 3-(4-hydroxyphenyl)-2-[[2-[4-methyl-2-(1-oxo-3,4-dihydroisochromen-3-yl)phenoxy]acetyl]amino]propanoic acid

3-(4-hydroxyphenyl)-2-[[2-[4-methyl-2-(1-oxo-3,4-dihydroisochromen-3-yl)phenoxy]acetyl]amino]propanoic acid (PubChem CID 91927941) has the molecular formula C27H25NO7 and a molecular weight of 475.50 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-[[2-[4-methyl-2-(1-oxo-3,4-dihydroisochromen-3-yl)phenoxy]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-[[2-[4-methyl-2-(1-oxo-3,4-dihydroisochromen-3-yl)phenoxy]acetyl]amino]propanoic acid
PubChem CID91927941
Molecular FormulaC27H25NO7
Molecular Weight475.50 g/mol
Exact Mass475.16
IUPAC Name3-(4-hydroxyphenyl)-2-[[2-[4-methyl-2-(1-oxo-3,4-dihydroisochromen-3-yl)phenoxy]acetyl]amino]propanoic acid
SMILESCc1ccc(OCC(=O)NC(Cc2ccc(O)cc2)C(=O)O)c(C2Cc3ccccc3C(=O)O2)c1
InChIInChI=1S/C27H25NO7/c1-16-6-11-23(21(12-16)24-14-18-4-2-3-5-20(18)27(33)35-24)34-15-25(30)28-22(26(31)32)13-17-7-9-19(29)10-8-17/h2-12,22,24,29H,13-15H2,1H3,(H,28,30)(H,31,32)
InChIKeyNWVNYSGZRPZWBS-UHFFFAOYSA-N
XLogP3.35
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(4-hydroxyphenyl)-2-[[2-[4-methyl-2-(1-oxo-3,4-dihydroisochromen-3-yl)phenoxy]acetyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[2-[4-methyl-2-(1-oxo-3,4-dihydroisochromen-3-yl)phenoxy]acetyl]amino]-3-phenylpropanoic acid
CID 91927940
(2S)-2-[[2-[4-methyl-2-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]-3-phenylpropanoic acid
CID 124931874
(2R)-2-[[2-[2-methyl-4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]hexanoic acid
CID 124931999
2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 77250264
(2R)-5-(carbamoylamino)-2-[[2-[4-[(3R)-1-oxo-3,4-dihydroisochromen-3-yl]phenoxy]acetyl]amino]pentanoic acid
CID 124931984
3-(4-hydroxyphenyl)-2-[[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]amino]propanoic acid
CID 108796062
(2S)-3-(4-hydroxyphenyl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid
CID 103940319
(2S)-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 167825475
(2R)-2-[(2-phenoxyacetyl)amino]-3-phenylpropanoic acid
CID 699216
(2S)-2-[[2-[(1R)-3-oxo-1H-2-benzofuran-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 97081857
ethyl 2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-phenylpropanoate
CID 43877584
2-[(2-methoxyacetyl)amino]-3-phenylpropanoic acid
CID 16774532

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-[[2-[4-methyl-2-(1-oxo-3,4-dihydroisochromen-3-yl)phenoxy]acetyl]amino]propanoic acid?
The IUPAC name of 3-(4-hydroxyphenyl)-2-[[2-[4-methyl-2-(1-oxo-3,4-dihydroisochromen-3-yl)phenoxy]acetyl]amino]propanoic acid (CID 91927941) is 3-(4-hydroxyphenyl)-2-[[2-[4-methyl-2-(1-oxo-3,4-dihydroisochromen-3-yl)phenoxy]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-[[2-[4-methyl-2-(1-oxo-3,4-dihydroisochromen-3-yl)phenoxy]acetyl]amino]propanoic acid?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-[[2-[4-methyl-2-(1-oxo-3,4-dihydroisochromen-3-yl)phenoxy]acetyl]amino]propanoic acid is Cc1ccc(OCC(=O)NC(Cc2ccc(O)cc2)C(=O)O)c(C2Cc3ccccc3C(=O)O2)c1.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-[[2-[4-methyl-2-(1-oxo-3,4-dihydroisochromen-3-yl)phenoxy]acetyl]amino]propanoic acid?
The InChIKey is NWVNYSGZRPZWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO7/c1-16-6-11-23(21(12-16)24-14-18-4-2-3-5-20(18)27(33)35-24)34-15-25(30)28-22(26(31)32)13-17-7-9-19(29)10-8-17/h2-12,22,24,29H,13-15H2,1H3,(H,28,30)(H,31,32).
What are the key properties of 3-(4-hydroxyphenyl)-2-[[2-[4-methyl-2-(1-oxo-3,4-dihydroisochromen-3-yl)phenoxy]acetyl]amino]propanoic acid?
3-(4-hydroxyphenyl)-2-[[2-[4-methyl-2-(1-oxo-3,4-dihydroisochromen-3-yl)phenoxy]acetyl]amino]propanoic acid has a molecular weight of 475.50 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-[[2-[4-methyl-2-(1-oxo-3,4-dihydroisochromen-3-yl)phenoxy]acetyl]amino]propanoic acid is sourced from PubChem (CID 91927941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).