(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

C36H44ClNO9 — CID 46182324

IUPAC(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
SMILESN[C@@H](Cc1ccccc1)C(=O)O.OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4C=CCCC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H33ClO7.C9H11NO2/c28-22-11-8-18(27-26(32)25(31)24(30)23(16-29)35-27)15-19(22)14-17-6-9-21(10-7-17)34-13-12-33-20-4-2-1-3-5-20;10-8(9(11)12)6-7-4-2-1-3-5-7/h2,4,6-11,15,20,23-27,29-32H,1,3,5,12-14,16H2;1-5,8H,6,10H2,(H,11,12)/t20?,23-,24-,25+,26-,27+;8-/m10/s1
InChIKeyPRZHHKXPOCBBGD-JPQUNDDHSA-N
MW670.20 g/mol
LogP3.59
Rot. Bonds12

About (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

(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 (PubChem CID 46182324) has the molecular formula C36H44ClNO9 and a molecular weight of 670.20 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46182324
Molecular FormulaC36H44ClNO9
Molecular Weight670.20 g/mol
Exact Mass669.27
IUPAC Name(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
SMILESN[C@@H](Cc1ccccc1)C(=O)O.OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4C=CCCC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C27H33ClO7.C9H11NO2/c28-22-11-8-18(27-26(32)25(31)24(30)23(16-29)35-27)15-19(22)14-17-6-9-21(10-7-17)34-13-12-33-20-4-2-1-3-5-20;10-8(9(11)12)6-7-4-2-1-3-5-7/h2,4,6-11,15,20,23-27,29-32H,1,3,5,12-14,16H2;1-5,8H,6,10H2,(H,11,12)/t20?,23-,24-,25+,26-,27+;8-/m10/s1
InChIKeyPRZHHKXPOCBBGD-JPQUNDDHSA-N
XLogP3.59
TPSA171.93 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.20
LogP ≤ 53.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 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-(2-prop-2-ynoxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46182065
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,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-cyclohexyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56683501
(2S,5S)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 144780112
(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
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(4-fluorophenoxy)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86581271
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1R,2R)-2-hydroxycyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 15953794
[(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-[2-(oxetan-3-yl)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72671973
(2S,3R,4R,5S,6R)-2-[3-[[4-[(2R)-3-(benzylamino)-2-hydroxypropoxy]phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46926948
1-[3-[[4-[[2-chloro-5-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenoxy]methyl]azetidin-1-yl]ethanone
CID 131968301

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-(2-cyclohex-2-en-1-yloxyethoxy)phenyl]methyl]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-(2-cyclohex-2-en-1-yloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 46182324) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N[C@@H](Cc1ccccc1)C(=O)O.OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4C=CCCC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is PRZHHKXPOCBBGD-JPQUNDDHSA-N. The full InChI is InChI=1S/C27H33ClO7.C9H11NO2/c28-22-11-8-18(27-26(32)25(31)24(30)23(16-29)35-27)15-19(22)14-17-6-9-21(10-7-17)34-13-12-33-20-4-2-1-3-5-20;10-8(9(11)12)6-7-4-2-1-3-5-7/h2,4,6-11,15,20,23-27,29-32H,1,3,5,12-14,16H2;1-5,8H,6,10H2,(H,11,12)/t20?,23-,24-,25+,26-,27+;8-/m10/s1.
What are the key properties of (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?
(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 has a molecular weight of 670.20 g/mol, XLogP of 3.59, 12 rotatable bonds, 6 hydrogen bond donors, and 9 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-(2-cyclohex-2-en-1-yloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 46182324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).