(2R)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

C28H29ClFNO5 — CID 159059285

IUPAC(2R)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
SMILESCCOc1cc(O[C@H]2CCc3c(-c4ccccc4F)cccc32)c(Cl)cc1CN[C@](C)(CO)C(=O)O
InChIInChI=1S/C28H29ClFNO5/c1-3-35-25-14-26(22(29)13-17(25)15-31-28(2,16-32)27(33)34)36-24-12-11-19-18(8-6-9-21(19)24)20-7-4-5-10-23(20)30/h4-10,13-14,24,31-32H,3,11-12,15-16H2,1-2H3,(H,33,34)/t24-,28+/m0/s1
InChIKeyJYGHIAXTULZXAD-RBJSKKJNSA-N
MW513.99 g/mol
LogP5.54
Rot. Bonds10

About (2R)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid

(2R)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (PubChem CID 159059285) has the molecular formula C28H29ClFNO5 and a molecular weight of 513.99 g/mol. Its IUPAC name is (2R)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
PubChem CID159059285
Molecular FormulaC28H29ClFNO5
Molecular Weight513.99 g/mol
Exact Mass513.17
IUPAC Name(2R)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
SMILESCCOc1cc(O[C@H]2CCc3c(-c4ccccc4F)cccc32)c(Cl)cc1CN[C@](C)(CO)C(=O)O
InChIInChI=1S/C28H29ClFNO5/c1-3-35-25-14-26(22(29)13-17(25)15-31-28(2,16-32)27(33)34)36-24-12-11-19-18(8-6-9-21(19)24)20-7-4-5-10-23(20)30/h4-10,13-14,24,31-32H,3,11-12,15-16H2,1-2H3,(H,33,34)/t24-,28+/m0/s1
InChIKeyJYGHIAXTULZXAD-RBJSKKJNSA-N
XLogP5.54
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.99
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid with MolForge

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Related Compounds

(2S)-2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(3-fluoroazetidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 166686192
methyl (2S)-2-[[5-chloro-4-[[(1S)-4-[(1S)-1-[2-chloro-5-ethoxy-4-(4-hydroxy-3,3-dimethylbutyl)phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoate
CID 159027874
(2S)-2-[[5-chloro-2-(cyclopropylmethoxy)-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 134164904
2-[[5-chloro-2-ethoxy-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 145431615
2-[[5-chloro-4-[[(1R,2S)-4-[2-chloro-3-[3-(3-hydroxyazetidin-1-yl)propoxy]phenyl]-2-fluoro-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 138616697
2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 138616681
2-[[5-chloro-4-[[(1S)-4-[(1S)-1-[2-chloro-5-ethoxy-4-[[methyl-[[(2S)-5-oxopyrrolidin-2-yl]methyl]amino]methyl]phenoxy]-2,3-dihydro-1H-inden-4-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-ethoxyphenyl]methyl-methylamino]-3-hydroxy-2-methylpropanoic acid
CID 155483780
2-[[5-chloro-4-[[(1S)-4-[2-chloro-3-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(E,2E)-4-cyano-2-[(methylideneamino)methylidene]pent-3-enoxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 138616991
2-[[5-chloro-2-ethoxy-4-[[(1S)-4-methyl-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methyl-methylamino]-2-methylpropan-1-ol
CID 174163781
(2R)-2-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 134165109
(2S)-2-[[5-chloro-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[5-[(Z)-N'-(methyldiazenyl)carbamimidoyl]-3-pyridinyl]methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 145431638
5-[[4-chloro-5-[[(1R)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[[[(2R,3R)-2-hydroxypentan-3-yl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 158433495

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The IUPAC name of (2R)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid (CID 159059285) is (2R)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for (2R)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The canonical SMILES for (2R)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is CCOc1cc(O[C@H]2CCc3c(-c4ccccc4F)cccc32)c(Cl)cc1CN[C@](C)(CO)C(=O)O.
What is the InChIKey of (2R)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
The InChIKey is JYGHIAXTULZXAD-RBJSKKJNSA-N. The full InChI is InChI=1S/C28H29ClFNO5/c1-3-35-25-14-26(22(29)13-17(25)15-31-28(2,16-32)27(33)34)36-24-12-11-19-18(8-6-9-21(19)24)20-7-4-5-10-23(20)30/h4-10,13-14,24,31-32H,3,11-12,15-16H2,1-2H3,(H,33,34)/t24-,28+/m0/s1.
What are the key properties of (2R)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid?
(2R)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid has a molecular weight of 513.99 g/mol, XLogP of 5.54, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-chloro-2-ethoxy-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 159059285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).