(2R)-3-(6,7-dihydronaphthalen-2-yl)-2-[[5-(4-methoxyphenyl)-2-methylfuran-3-carbonyl]amino]propanoic acid

C26H25NO5 — CID 154986790

IUPAC(2R)-3-(6,7-dihydronaphthalen-2-yl)-2-[[5-(4-methoxyphenyl)-2-methylfuran-3-carbonyl]amino]propanoic acid
SMILESCOc1ccc(-c2cc(C(=O)N[C@H](Cc3ccc4c(c3)=CCCC=4)C(=O)O)c(C)o2)cc1
InChIInChI=1S/C26H25NO5/c1-16-22(15-24(32-16)19-9-11-21(31-2)12-10-19)25(28)27-23(26(29)30)14-17-7-8-18-5-3-4-6-20(18)13-17/h5-13,15,23H,3-4,14H2,1-2H3,(H,27,28)(H,29,30)/t23-/m1/s1
InChIKeyTWYSHSBOGHJVKZ-HSZRJFAPSA-N
MW431.49 g/mol
LogP3.04
Rot. Bonds7

About (2R)-3-(6,7-dihydronaphthalen-2-yl)-2-[[5-(4-methoxyphenyl)-2-methylfuran-3-carbonyl]amino]propanoic acid

(2R)-3-(6,7-dihydronaphthalen-2-yl)-2-[[5-(4-methoxyphenyl)-2-methylfuran-3-carbonyl]amino]propanoic acid (PubChem CID 154986790) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is (2R)-3-(6,7-dihydronaphthalen-2-yl)-2-[[5-(4-methoxyphenyl)-2-methylfuran-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(6,7-dihydronaphthalen-2-yl)-2-[[5-(4-methoxyphenyl)-2-methylfuran-3-carbonyl]amino]propanoic acid
PubChem CID154986790
Molecular FormulaC26H25NO5
Molecular Weight431.49 g/mol
Exact Mass431.17
IUPAC Name(2R)-3-(6,7-dihydronaphthalen-2-yl)-2-[[5-(4-methoxyphenyl)-2-methylfuran-3-carbonyl]amino]propanoic acid
SMILESCOc1ccc(-c2cc(C(=O)N[C@H](Cc3ccc4c(c3)=CCCC=4)C(=O)O)c(C)o2)cc1
InChIInChI=1S/C26H25NO5/c1-16-22(15-24(32-16)19-9-11-21(31-2)12-10-19)25(28)27-23(26(29)30)14-17-7-8-18-5-3-4-6-20(18)13-17/h5-13,15,23H,3-4,14H2,1-2H3,(H,27,28)(H,29,30)/t23-/m1/s1
InChIKeyTWYSHSBOGHJVKZ-HSZRJFAPSA-N
XLogP3.04
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(6,7-dihydronaphthalen-2-yl)-2-[[5-(4-methoxyphenyl)-2-methylfuran-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2R)-3-(6,7-dihydronaphthalen-2-yl)-2-[[5-(4-methoxyphenyl)-2-methylfuran-3-carbonyl]amino]propanoic acid (CID 154986790) is (2R)-3-(6,7-dihydronaphthalen-2-yl)-2-[[5-(4-methoxyphenyl)-2-methylfuran-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-(6,7-dihydronaphthalen-2-yl)-2-[[5-(4-methoxyphenyl)-2-methylfuran-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2R)-3-(6,7-dihydronaphthalen-2-yl)-2-[[5-(4-methoxyphenyl)-2-methylfuran-3-carbonyl]amino]propanoic acid is COc1ccc(-c2cc(C(=O)N[C@H](Cc3ccc4c(c3)=CCCC=4)C(=O)O)c(C)o2)cc1.
What is the InChIKey of (2R)-3-(6,7-dihydronaphthalen-2-yl)-2-[[5-(4-methoxyphenyl)-2-methylfuran-3-carbonyl]amino]propanoic acid?
The InChIKey is TWYSHSBOGHJVKZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H25NO5/c1-16-22(15-24(32-16)19-9-11-21(31-2)12-10-19)25(28)27-23(26(29)30)14-17-7-8-18-5-3-4-6-20(18)13-17/h5-13,15,23H,3-4,14H2,1-2H3,(H,27,28)(H,29,30)/t23-/m1/s1.
What are the key properties of (2R)-3-(6,7-dihydronaphthalen-2-yl)-2-[[5-(4-methoxyphenyl)-2-methylfuran-3-carbonyl]amino]propanoic acid?
(2R)-3-(6,7-dihydronaphthalen-2-yl)-2-[[5-(4-methoxyphenyl)-2-methylfuran-3-carbonyl]amino]propanoic acid has a molecular weight of 431.49 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(6,7-dihydronaphthalen-2-yl)-2-[[5-(4-methoxyphenyl)-2-methylfuran-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 154986790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).