(3S)-3-[4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methoxy]phenyl]-3-(1H-imidazol-2-yl)propanoic acid

C24H26N2O4 — CID 71123552

IUPAC(3S)-3-[4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methoxy]phenyl]-3-(1H-imidazol-2-yl)propanoic acid
SMILESCC1(C)CCc2cc(COc3ccc([C@H](CC(=O)O)c4ncc[nH]4)cc3)ccc2O1
InChIInChI=1S/C24H26N2O4/c1-24(2)10-9-18-13-16(3-8-21(18)30-24)15-29-19-6-4-17(5-7-19)20(14-22(27)28)23-25-11-12-26-23/h3-8,11-13,20H,9-10,14-15H2,1-2H3,(H,25,26)(H,27,28)/t20-/m0/s1
InChIKeyCQSAEWUYWXNYGI-FQEVSTJZSA-N
MW406.48 g/mol
LogP4.70
Rot. Bonds7

About (3S)-3-[4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methoxy]phenyl]-3-(1H-imidazol-2-yl)propanoic acid

(3S)-3-[4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methoxy]phenyl]-3-(1H-imidazol-2-yl)propanoic acid (PubChem CID 71123552) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is (3S)-3-[4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methoxy]phenyl]-3-(1H-imidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methoxy]phenyl]-3-(1H-imidazol-2-yl)propanoic acid
PubChem CID71123552
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name(3S)-3-[4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methoxy]phenyl]-3-(1H-imidazol-2-yl)propanoic acid
SMILESCC1(C)CCc2cc(COc3ccc([C@H](CC(=O)O)c4ncc[nH]4)cc3)ccc2O1
InChIInChI=1S/C24H26N2O4/c1-24(2)10-9-18-13-16(3-8-21(18)30-24)15-29-19-6-4-17(5-7-19)20(14-22(27)28)23-25-11-12-26-23/h3-8,11-13,20H,9-10,14-15H2,1-2H3,(H,25,26)(H,27,28)/t20-/m0/s1
InChIKeyCQSAEWUYWXNYGI-FQEVSTJZSA-N
XLogP4.70
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methoxy]phenyl]-3-(1H-imidazol-2-yl)propanoic acid?
The IUPAC name of (3S)-3-[4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methoxy]phenyl]-3-(1H-imidazol-2-yl)propanoic acid (CID 71123552) is (3S)-3-[4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methoxy]phenyl]-3-(1H-imidazol-2-yl)propanoic acid.
What is the SMILES notation for (3S)-3-[4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methoxy]phenyl]-3-(1H-imidazol-2-yl)propanoic acid?
The canonical SMILES for (3S)-3-[4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methoxy]phenyl]-3-(1H-imidazol-2-yl)propanoic acid is CC1(C)CCc2cc(COc3ccc([C@H](CC(=O)O)c4ncc[nH]4)cc3)ccc2O1.
What is the InChIKey of (3S)-3-[4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methoxy]phenyl]-3-(1H-imidazol-2-yl)propanoic acid?
The InChIKey is CQSAEWUYWXNYGI-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-24(2)10-9-18-13-16(3-8-21(18)30-24)15-29-19-6-4-17(5-7-19)20(14-22(27)28)23-25-11-12-26-23/h3-8,11-13,20H,9-10,14-15H2,1-2H3,(H,25,26)(H,27,28)/t20-/m0/s1.
What are the key properties of (3S)-3-[4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methoxy]phenyl]-3-(1H-imidazol-2-yl)propanoic acid?
(3S)-3-[4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methoxy]phenyl]-3-(1H-imidazol-2-yl)propanoic acid has a molecular weight of 406.48 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methoxy]phenyl]-3-(1H-imidazol-2-yl)propanoic acid is sourced from PubChem (CID 71123552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).