(3S)-3-[4-[(2,2-dimethyl-3,4-dihydrochromen-7-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid

C25H28N2O4 — CID 68683820

IUPAC(3S)-3-[4-[(2,2-dimethyl-3,4-dihydrochromen-7-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
SMILESCn1ccnc1[C@@H](CC(=O)O)c1ccc(OCc2ccc3c(c2)OC(C)(C)CC3)cc1
InChIInChI=1S/C25H28N2O4/c1-25(2)11-10-19-5-4-17(14-22(19)31-25)16-30-20-8-6-18(7-9-20)21(15-23(28)29)24-26-12-13-27(24)3/h4-9,12-14,21H,10-11,15-16H2,1-3H3,(H,28,29)/t21-/m0/s1
InChIKeyKTHXMJZCJJMUHP-NRFANRHFSA-N
MW420.51 g/mol
LogP4.71
Rot. Bonds7

About (3S)-3-[4-[(2,2-dimethyl-3,4-dihydrochromen-7-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid

(3S)-3-[4-[(2,2-dimethyl-3,4-dihydrochromen-7-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid (PubChem CID 68683820) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is (3S)-3-[4-[(2,2-dimethyl-3,4-dihydrochromen-7-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[(2,2-dimethyl-3,4-dihydrochromen-7-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
PubChem CID68683820
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name(3S)-3-[4-[(2,2-dimethyl-3,4-dihydrochromen-7-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid
SMILESCn1ccnc1[C@@H](CC(=O)O)c1ccc(OCc2ccc3c(c2)OC(C)(C)CC3)cc1
InChIInChI=1S/C25H28N2O4/c1-25(2)11-10-19-5-4-17(14-22(19)31-25)16-30-20-8-6-18(7-9-20)21(15-23(28)29)24-26-12-13-27(24)3/h4-9,12-14,21H,10-11,15-16H2,1-3H3,(H,28,29)/t21-/m0/s1
InChIKeyKTHXMJZCJJMUHP-NRFANRHFSA-N
XLogP4.71
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[(2,2-dimethyl-3,4-dihydrochromen-7-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid?
The IUPAC name of (3S)-3-[4-[(2,2-dimethyl-3,4-dihydrochromen-7-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid (CID 68683820) is (3S)-3-[4-[(2,2-dimethyl-3,4-dihydrochromen-7-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid.
What is the SMILES notation for (3S)-3-[4-[(2,2-dimethyl-3,4-dihydrochromen-7-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid?
The canonical SMILES for (3S)-3-[4-[(2,2-dimethyl-3,4-dihydrochromen-7-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid is Cn1ccnc1[C@@H](CC(=O)O)c1ccc(OCc2ccc3c(c2)OC(C)(C)CC3)cc1.
What is the InChIKey of (3S)-3-[4-[(2,2-dimethyl-3,4-dihydrochromen-7-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid?
The InChIKey is KTHXMJZCJJMUHP-NRFANRHFSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-25(2)11-10-19-5-4-17(14-22(19)31-25)16-30-20-8-6-18(7-9-20)21(15-23(28)29)24-26-12-13-27(24)3/h4-9,12-14,21H,10-11,15-16H2,1-3H3,(H,28,29)/t21-/m0/s1.
What are the key properties of (3S)-3-[4-[(2,2-dimethyl-3,4-dihydrochromen-7-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid?
(3S)-3-[4-[(2,2-dimethyl-3,4-dihydrochromen-7-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid has a molecular weight of 420.51 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[(2,2-dimethyl-3,4-dihydrochromen-7-yl)methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid is sourced from PubChem (CID 68683820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).