(2S)-2-[[5-chloro-2-(cyclopropylmethoxy)-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid

C29H29ClFNO5 — CID 134164904

IUPAC(2S)-2-[[5-chloro-2-(cyclopropylmethoxy)-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)NCc1cc(Cl)c(O[C@H]2CCc3c(-c4ccccc4F)cccc32)cc1OCC1CC1
InChIInChI=1S/C29H29ClFNO5/c30-23-12-18(14-32-25(15-33)29(34)35)27(36-16-17-8-9-17)13-28(23)37-26-11-10-20-19(5-3-6-22(20)26)21-4-1-2-7-24(21)31/h1-7,12-13,17,25-26,32-33H,8-11,14-16H2,(H,34,35)/t25-,26-/m0/s1
InChIKeyZWWJFGODDRDOQT-UIOOFZCWSA-N
MW526.00 g/mol
LogP5.54
Rot. Bonds11

About (2S)-2-[[5-chloro-2-(cyclopropylmethoxy)-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid

(2S)-2-[[5-chloro-2-(cyclopropylmethoxy)-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 134164904) has the molecular formula C29H29ClFNO5 and a molecular weight of 526.00 g/mol. Its IUPAC name is (2S)-2-[[5-chloro-2-(cyclopropylmethoxy)-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-chloro-2-(cyclopropylmethoxy)-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
PubChem CID134164904
Molecular FormulaC29H29ClFNO5
Molecular Weight526.00 g/mol
Exact Mass525.17
IUPAC Name(2S)-2-[[5-chloro-2-(cyclopropylmethoxy)-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid
SMILESO=C(O)[C@H](CO)NCc1cc(Cl)c(O[C@H]2CCc3c(-c4ccccc4F)cccc32)cc1OCC1CC1
InChIInChI=1S/C29H29ClFNO5/c30-23-12-18(14-32-25(15-33)29(34)35)27(36-16-17-8-9-17)13-28(23)37-26-11-10-20-19(5-3-6-22(20)26)21-4-1-2-7-24(21)31/h1-7,12-13,17,25-26,32-33H,8-11,14-16H2,(H,34,35)/t25-,26-/m0/s1
InChIKeyZWWJFGODDRDOQT-UIOOFZCWSA-N
XLogP5.54
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.00
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-chloro-2-(cyclopropylmethoxy)-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The IUPAC name of (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) is (2S)-2-[[5-chloro-2-(cyclopropylmethoxy)-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[5-chloro-2-(cyclopropylmethoxy)-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[5-chloro-2-(cyclopropylmethoxy)-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid is O=C(O)[C@H](CO)NCc1cc(Cl)c(O[C@H]2CCc3c(-c4ccccc4F)cccc32)cc1OCC1CC1.
What is the InChIKey of (2S)-2-[[5-chloro-2-(cyclopropylmethoxy)-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid?
The InChIKey is ZWWJFGODDRDOQT-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H29ClFNO5/c30-23-12-18(14-32-25(15-33)29(34)35)27(36-16-17-8-9-17)13-28(23)37-26-11-10-20-19(5-3-6-22(20)26)21-4-1-2-7-24(21)31/h1-7,12-13,17,25-26,32-33H,8-11,14-16H2,(H,34,35)/t25-,26-/m0/s1.
What are the key properties of (2S)-2-[[5-chloro-2-(cyclopropylmethoxy)-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid?
(2S)-2-[[5-chloro-2-(cyclopropylmethoxy)-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 526.00 g/mol, XLogP of 5.54, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-chloro-2-(cyclopropylmethoxy)-4-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 134164904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).