(3S)-3-[bis(2-methylpropyl)amino]-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid

C30H36FNO4 — CID 59132784

IUPAC(3S)-3-[bis(2-methylpropyl)amino]-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid
SMILESCC(C)CN(CC(C)C)[C@@H](CC(=O)O)c1ccc(OCc2cccc(Oc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C30H36FNO4/c1-21(2)18-32(19-22(3)4)29(17-30(33)34)24-8-12-26(13-9-24)35-20-23-6-5-7-28(16-23)36-27-14-10-25(31)11-15-27/h5-16,21-22,29H,17-20H2,1-4H3,(H,33,34)/t29-/m0/s1
InChIKeyUHYJVHGNYMCQFI-LJAQVGFWSA-N
MW493.62 g/mol
LogP7.33
Rot. Bonds13

About (3S)-3-[bis(2-methylpropyl)amino]-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid

(3S)-3-[bis(2-methylpropyl)amino]-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 59132784) has the molecular formula C30H36FNO4 and a molecular weight of 493.62 g/mol. Its IUPAC name is (3S)-3-[bis(2-methylpropyl)amino]-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[bis(2-methylpropyl)amino]-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid
PubChem CID59132784
Molecular FormulaC30H36FNO4
Molecular Weight493.62 g/mol
Exact Mass493.26
IUPAC Name(3S)-3-[bis(2-methylpropyl)amino]-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid
SMILESCC(C)CN(CC(C)C)[C@@H](CC(=O)O)c1ccc(OCc2cccc(Oc3ccc(F)cc3)c2)cc1
InChIInChI=1S/C30H36FNO4/c1-21(2)18-32(19-22(3)4)29(17-30(33)34)24-8-12-26(13-9-24)35-20-23-6-5-7-28(16-23)36-27-14-10-25(31)11-15-27/h5-16,21-22,29H,17-20H2,1-4H3,(H,33,34)/t29-/m0/s1
InChIKeyUHYJVHGNYMCQFI-LJAQVGFWSA-N
XLogP7.33
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.62
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(dimethylamino)-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid;ethane;methane
CID 143106387
3-(2-methylphenyl)-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid
CID 59132673
4-amino-4-methylimino-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]butanoic acid
CID 70639123
2-[3-(4-fluorophenoxy)phenyl]acetic acid
CID 138754182
2,2-dideuterio-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid
CID 163471018
(3-phenoxyphenyl)methyl 2-(4-fluorophenyl)-3-methylbutanimidate
CID 20571394
(3R)-3-[4-[(3-methoxyphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 124504866
3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoic acid
CID 59132665
(3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 46944618
3-[benzyl(1-phenylethyl)amino]-3-(3-phenoxyphenyl)propanoic acid
CID 135367595
3-[4-[[3-(4-ethoxyphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 71188659
3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 51350137

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[bis(2-methylpropyl)amino]-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of (3S)-3-[bis(2-methylpropyl)amino]-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid (CID 59132784) is (3S)-3-[bis(2-methylpropyl)amino]-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[bis(2-methylpropyl)amino]-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-[bis(2-methylpropyl)amino]-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid is CC(C)CN(CC(C)C)[C@@H](CC(=O)O)c1ccc(OCc2cccc(Oc3ccc(F)cc3)c2)cc1.
What is the InChIKey of (3S)-3-[bis(2-methylpropyl)amino]-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is UHYJVHGNYMCQFI-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H36FNO4/c1-21(2)18-32(19-22(3)4)29(17-30(33)34)24-8-12-26(13-9-24)35-20-23-6-5-7-28(16-23)36-27-14-10-25(31)11-15-27/h5-16,21-22,29H,17-20H2,1-4H3,(H,33,34)/t29-/m0/s1.
What are the key properties of (3S)-3-[bis(2-methylpropyl)amino]-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid?
(3S)-3-[bis(2-methylpropyl)amino]-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 493.62 g/mol, XLogP of 7.33, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[bis(2-methylpropyl)amino]-3-[4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 59132784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).