(2S)-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid

C33H41FN2O10 — CID 155731113

IUPAC(2S)-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid
SMILESCOc1cc(-c2ccc(C(=O)Oc3cccc(C[C@H](C)C(=O)O)c3)cc2CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)C)c(F)cn1
InChIInChI=1S/C33H41FN2O10/c1-18(2)36(16-27(38)30(40)31(41)28(39)17-37)15-22-12-21(8-9-24(22)25-13-29(45-4)35-14-26(25)34)33(44)46-23-7-5-6-20(11-23)10-19(3)32(42)43/h5-9,11-14,18-19,27-28,30-31,37-41H,10,15-17H2,1-4H3,(H,42,43)/t19-,27-,28+,30+,31+/m0/s1
InChIKeyBLJITMQMIPMRBA-VEHVVLRKSA-N
MW644.69 g/mol
LogP2.03
Rot. Bonds16

About (2S)-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid

(2S)-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid (PubChem CID 155731113) has the molecular formula C33H41FN2O10 and a molecular weight of 644.69 g/mol. Its IUPAC name is (2S)-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid
PubChem CID155731113
Molecular FormulaC33H41FN2O10
Molecular Weight644.69 g/mol
Exact Mass644.27
IUPAC Name(2S)-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid
SMILESCOc1cc(-c2ccc(C(=O)Oc3cccc(C[C@H](C)C(=O)O)c3)cc2CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)C)c(F)cn1
InChIInChI=1S/C33H41FN2O10/c1-18(2)36(16-27(38)30(40)31(41)28(39)17-37)15-22-12-21(8-9-24(22)25-13-29(45-4)35-14-26(25)34)33(44)46-23-7-5-6-20(11-23)10-19(3)32(42)43/h5-9,11-14,18-19,27-28,30-31,37-41H,10,15-17H2,1-4H3,(H,42,43)/t19-,27-,28+,30+,31+/m0/s1
InChIKeyBLJITMQMIPMRBA-VEHVVLRKSA-N
XLogP2.03
TPSA190.11 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500644.69
LogP ≤ 52.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S)-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid with MolForge

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Related Compounds

(3S)-3-cyclopropyl-3-[3-[[3-(5,5-dimethylcyclopenten-1-yl)-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]methoxy]phenyl]propanoic acid
CID 57705806
(R)-2-fluoro-5-(3-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenoxy)benzoic acid
CID 44580042
6-[3-[[Propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
CID 70682065
(2S)-2-tert-butoxy-2-[4-(8-fluoro-5-methyl-chroman-6-yl)-7-(6-methoxy-3-pyridyl)-2-methyl-1-oxo-3-isoquinolyl]acetic acid
CID 60141957
methyl 4-[[7-[hydroxy(pyridin-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]benzoate
CID 45166488
ethyl (E)-7-[2-(4-fluorophenyl)-6-propan-2-yl-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoate
CID 15232820
(E)-7-[2-(4-fluorophenyl)-6-propan-2-yl-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoic acid
CID 15232822
3-[2-[[1-(4-Fluorophenyl)-3-methylbutyl]carbamoyl]-4-(pyridin-3-yloxymethyl)phenyl]propanoic acid
CID 23017735
Ethyl 7-[2-(4-fluorophenyl)-6-propan-2-yl-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoate
CID 53940814
7-[2-(4-Fluorophenyl)-6-propan-2-yl-4-(pyridin-3-ylmethoxy)phenyl]-3,5-dihydroxyhept-6-enoic acid
CID 57100602
methyl (3R)-3-[2-fluoro-3-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-(3-hydroxy-2,2,4,4-tetramethylpentan-3-yl)phenyl]methoxy]phenyl]pentanoate
CID 57705622
(3S)-3-cyclopropyl-3-[2-fluoro-3-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]phenyl]propanoic acid
CID 57705724

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid (CID 155731113) is (2S)-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid is COc1cc(-c2ccc(C(=O)Oc3cccc(C[C@H](C)C(=O)O)c3)cc2CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(C)C)c(F)cn1.
What is the InChIKey of (2S)-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid?
The InChIKey is BLJITMQMIPMRBA-VEHVVLRKSA-N. The full InChI is InChI=1S/C33H41FN2O10/c1-18(2)36(16-27(38)30(40)31(41)28(39)17-37)15-22-12-21(8-9-24(22)25-13-29(45-4)35-14-26(25)34)33(44)46-23-7-5-6-20(11-23)10-19(3)32(42)43/h5-9,11-14,18-19,27-28,30-31,37-41H,10,15-17H2,1-4H3,(H,42,43)/t19-,27-,28+,30+,31+/m0/s1.
What are the key properties of (2S)-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid?
(2S)-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid has a molecular weight of 644.69 g/mol, XLogP of 2.03, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-propan-2-ylamino]methyl]benzoyl]oxyphenyl]-2-methylpropanoic acid is sourced from PubChem (CID 155731113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).