(3R)-4-[2-[4-[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid

C38H44N2O8 — CID 140933845

IUPAC(3R)-4-[2-[4-[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid
SMILESCc1c(-c2ccc(OCCNC[C@H](O)CC(=O)O)cc2)cccc1-c1cccc(-c2ccc(OCCNC[C@H](O)CC(=O)O)cc2)c1C
InChIInChI=1S/C38H44N2O8/c1-25-33(27-9-13-31(14-10-27)47-19-17-39-23-29(41)21-37(43)44)5-3-7-35(25)36-8-4-6-34(26(36)2)28-11-15-32(16-12-28)48-20-18-40-24-30(42)22-38(45)46/h3-16,29-30,39-42H,17-24H2,1-2H3,(H,43,44)(H,45,46)/t29-,30-/m1/s1
InChIKeyMDACAWPTMMBJML-LOYHVIPDSA-N
MW656.78 g/mol
LogP4.91
Rot. Bonds19

About (3R)-4-[2-[4-[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid

(3R)-4-[2-[4-[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid (PubChem CID 140933845) has the molecular formula C38H44N2O8 and a molecular weight of 656.78 g/mol. Its IUPAC name is (3R)-4-[2-[4-[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(3R)-4-[2-[4-[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid
PubChem CID140933845
Molecular FormulaC38H44N2O8
Molecular Weight656.78 g/mol
Exact Mass656.31
IUPAC Name(3R)-4-[2-[4-[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid
SMILESCc1c(-c2ccc(OCCNC[C@H](O)CC(=O)O)cc2)cccc1-c1cccc(-c2ccc(OCCNC[C@H](O)CC(=O)O)cc2)c1C
InChIInChI=1S/C38H44N2O8/c1-25-33(27-9-13-31(14-10-27)47-19-17-39-23-29(41)21-37(43)44)5-3-7-35(25)36-8-4-6-34(26(36)2)28-11-15-32(16-12-28)48-20-18-40-24-30(42)22-38(45)46/h3-16,29-30,39-42H,17-24H2,1-2H3,(H,43,44)(H,45,46)/t29-,30-/m1/s1
InChIKeyMDACAWPTMMBJML-LOYHVIPDSA-N
XLogP4.91
TPSA157.58 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.78
LogP ≤ 54.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R)-4-[2-[4-[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

4-[2-[4-[3-[3-[4-[2-[(3-carboxy-2-hydroxypropyl)amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid
CID 167159905
(3S)-4-[2-[4-[3-[3-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-3-chloro-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid
CID 135360806
(3S)-6-[6-[[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-methoxy-3-pyridinyl]-3-hydroxyhexanoic acid
CID 160982863
(3S)-4-[2-[4-[3-[(1S)-1-[[5-[(carboxymethylamino)methyl]-6-methoxy-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid
CID 135361627
(3S)-4-[2-[4-[3-[(1S)-1-[[5-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-6-[2-hydroxy-2-(methylamino)ethoxy]-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid
CID 167160380
(3S)-4-amino-3-hydroxybutanoic acid;bis(1-bromo-3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylbenzene);(3R)-7-[4-[3-[3-[4-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]-3-hydroxyheptanoic acid;1-[4-(2,2-diethoxyethoxy)phenyl]-3-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-2-methylbenzene;2-[3-[4-(2,2-diethoxyethoxy)phenyl]-2-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[4-[2-methyl-3-[2-methyl-3-[4-(2-oxoethoxy)phenyl]phenyl]phenyl]phenoxy]acetaldehyde;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159759387
(3S)-4-[2-[4-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-3-chlorophenoxy]ethylamino]-3-hydroxybutanoic acid
CID 142459976
(3S)-4-[2-[4-[3-[3-[[4-[[[(2S)-3-carboxy-2-hydroxypropyl]amino]methyl]-2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]-2-chlorophenoxy]ethylamino]-3-hydroxybutanoic acid
CID 135361897
3-hydroxy-4-[2-(2-methylphenyl)ethylamino]butanoic acid
CID 103256406
methyl 2-[4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]phenoxy]acetate
CID 15034338
(3R)-6-[4-[[3-[3-[5-[2-[[(2S)-3-carboxy-2-hydroxypropyl]amino]ethoxy]-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-isocyano-3-pyridinyl)methoxy]phenyl]-3-hydroxyhexanoic acid
CID 158481338
2-[3-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenoxy]-N-methylacetamide
CID 15174968

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-[4-[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid?
The IUPAC name of (3R)-4-[2-[4-[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid (CID 140933845) is (3R)-4-[2-[4-[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for (3R)-4-[2-[4-[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid?
The canonical SMILES for (3R)-4-[2-[4-[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid is Cc1c(-c2ccc(OCCNC[C@H](O)CC(=O)O)cc2)cccc1-c1cccc(-c2ccc(OCCNC[C@H](O)CC(=O)O)cc2)c1C.
What is the InChIKey of (3R)-4-[2-[4-[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid?
The InChIKey is MDACAWPTMMBJML-LOYHVIPDSA-N. The full InChI is InChI=1S/C38H44N2O8/c1-25-33(27-9-13-31(14-10-27)47-19-17-39-23-29(41)21-37(43)44)5-3-7-35(25)36-8-4-6-34(26(36)2)28-11-15-32(16-12-28)48-20-18-40-24-30(42)22-38(45)46/h3-16,29-30,39-42H,17-24H2,1-2H3,(H,43,44)(H,45,46)/t29-,30-/m1/s1.
What are the key properties of (3R)-4-[2-[4-[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid?
(3R)-4-[2-[4-[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid has a molecular weight of 656.78 g/mol, XLogP of 4.91, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[2-[4-[3-[3-[4-[2-[[(2R)-3-carboxy-2-hydroxypropyl]amino]ethoxy]phenyl]-2-methylphenyl]-2-methylphenyl]phenoxy]ethylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 140933845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).