(2S)-2-amino-3-phenylpropanoic acid;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C31H36ClNO7 — CID 158647949

IUPAC(2S)-2-amino-3-phenylpropanoic acid;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESN[C@@H](Cc1ccccc1)C(=O)O.[2H]C([2H])(c1ccc(C2CC2)cc1)c1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1Cl
InChIInChI=1S/C22H25ClO5.C9H11NO2/c23-17-8-7-15(22-21(27)20(26)19(25)18(11-24)28-22)10-16(17)9-12-1-3-13(4-2-12)14-5-6-14;10-8(9(11)12)6-7-4-2-1-3-5-7/h1-4,7-8,10,14,18-22,24-27H,5-6,9,11H2;1-5,8H,6,10H2,(H,11,12)/t18-,19-,20+,21-,22+;8-/m10/s1/i9D2;
InChIKeyIBEVPQFKVLLKSD-AQSXIFNBSA-N
MW572.09 g/mol
LogP2.96
Rot. Bonds8

About (2S)-2-amino-3-phenylpropanoic acid;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S)-2-amino-3-phenylpropanoic acid;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 158647949) has the molecular formula C31H36ClNO7 and a molecular weight of 572.09 g/mol. Its IUPAC name is (2S)-2-amino-3-phenylpropanoic acid;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S)-2-amino-3-phenylpropanoic acid;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID158647949
Molecular FormulaC31H36ClNO7
Molecular Weight572.09 g/mol
Exact Mass571.23
IUPAC Name(2S)-2-amino-3-phenylpropanoic acid;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESN[C@@H](Cc1ccccc1)C(=O)O.[2H]C([2H])(c1ccc(C2CC2)cc1)c1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1Cl
InChIInChI=1S/C22H25ClO5.C9H11NO2/c23-17-8-7-15(22-21(27)20(26)19(25)18(11-24)28-22)10-16(17)9-12-1-3-13(4-2-12)14-5-6-14;10-8(9(11)12)6-7-4-2-1-3-5-7/h1-4,7-8,10,14,18-22,24-27H,5-6,9,11H2;1-5,8H,6,10H2,(H,11,12)/t18-,19-,20+,21-,22+;8-/m10/s1/i9D2;
InChIKeyIBEVPQFKVLLKSD-AQSXIFNBSA-N
XLogP2.96
TPSA153.47 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.09
LogP ≤ 52.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-2-amino-3-phenylpropanoic acid;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S)-2-amino-3-phenylpropanoic acid;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46182239
bis((2S)-2-amino-3-phenylpropanoic acid);(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxybut-2-ynoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46182025
(2S)-2-amino-3-phenylpropanoic acid;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-cyclohex-2-en-1-yloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46182324
bis((2S)-2-amino-3-phenylpropanoic acid);(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-prop-2-ynoxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46182065
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(1-deuteriocyclopropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S)-pyrrolidine-2-carboxylic acid
CID 159118578
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-(3,5-difluoro-4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45107745
(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59267208
[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3R)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methyl (2S)-2-amino-3-phenylpropanoate
CID 155346407
2-[4-chloro-3-[(4-cyclopropylphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 90785485
(3R,5S)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174314453
(2S,3R,5S,6R)-2-[4-amino-3-[(4-cyclopropylphenyl)methyl]-5-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89261047
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(1,3-dioxan-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86566414

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-phenylpropanoic acid;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S)-2-amino-3-phenylpropanoic acid;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 158647949) is (2S)-2-amino-3-phenylpropanoic acid;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S)-2-amino-3-phenylpropanoic acid;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S)-2-amino-3-phenylpropanoic acid;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is N[C@@H](Cc1ccccc1)C(=O)O.[2H]C([2H])(c1ccc(C2CC2)cc1)c1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1Cl.
What is the InChIKey of (2S)-2-amino-3-phenylpropanoic acid;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is IBEVPQFKVLLKSD-AQSXIFNBSA-N. The full InChI is InChI=1S/C22H25ClO5.C9H11NO2/c23-17-8-7-15(22-21(27)20(26)19(25)18(11-24)28-22)10-16(17)9-12-1-3-13(4-2-12)14-5-6-14;10-8(9(11)12)6-7-4-2-1-3-5-7/h1-4,7-8,10,14,18-22,24-27H,5-6,9,11H2;1-5,8H,6,10H2,(H,11,12)/t18-,19-,20+,21-,22+;8-/m10/s1/i9D2;.
What are the key properties of (2S)-2-amino-3-phenylpropanoic acid;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S)-2-amino-3-phenylpropanoic acid;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 572.09 g/mol, XLogP of 2.96, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-phenylpropanoic acid;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopropylphenyl)-dideuteriomethyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 158647949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).