(2R,4S,5S)-5-amino-4-hydroxy-6-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]hexanoic acid

C21H27NO5 — CID 22874196

IUPAC(2R,4S,5S)-5-amino-4-hydroxy-6-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]hexanoic acid
SMILESCOc1ccc(C[C@H](N)[C@@H](O)C[C@@H](Cc2cccc(OC)c2)C(=O)O)cc1
InChIInChI=1S/C21H27NO5/c1-26-17-8-6-14(7-9-17)12-19(22)20(23)13-16(21(24)25)10-15-4-3-5-18(11-15)27-2/h3-9,11,16,19-20,23H,10,12-13,22H2,1-2H3,(H,24,25)/t16-,19+,20+/m1/s1
InChIKeyJPWCZBDXCVQCRV-UXPWSPDFSA-N
MW373.45 g/mol
LogP2.27
Rot. Bonds10

About (2R,4S,5S)-5-amino-4-hydroxy-6-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]hexanoic acid

(2R,4S,5S)-5-amino-4-hydroxy-6-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]hexanoic acid (PubChem CID 22874196) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is (2R,4S,5S)-5-amino-4-hydroxy-6-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]hexanoic acid.

Molecular Properties

Compound Name(2R,4S,5S)-5-amino-4-hydroxy-6-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]hexanoic acid
PubChem CID22874196
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name(2R,4S,5S)-5-amino-4-hydroxy-6-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]hexanoic acid
SMILESCOc1ccc(C[C@H](N)[C@@H](O)C[C@@H](Cc2cccc(OC)c2)C(=O)O)cc1
InChIInChI=1S/C21H27NO5/c1-26-17-8-6-14(7-9-17)12-19(22)20(23)13-16(21(24)25)10-15-4-3-5-18(11-15)27-2/h3-9,11,16,19-20,23H,10,12-13,22H2,1-2H3,(H,24,25)/t16-,19+,20+/m1/s1
InChIKeyJPWCZBDXCVQCRV-UXPWSPDFSA-N
XLogP2.27
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4S,5S)-5-amino-4-hydroxy-6-(4-phenylmethoxyphenyl)-2-[(4-phenylmethoxyphenyl)methyl]hexanoic acid
CID 22874222
(2R,4S,5S)-5-amino-2-benzyl-6-(4-fluorophenyl)-4-hydroxyhexanoic acid
CID 22874192
2-amino-4-[(4-methoxyphenyl)methyl]pentanedioic acid
CID 53396139
4-hydroxy-2-[(3-methoxyphenyl)methyl]-5-propan-2-yloxypentanoic acid
CID 79422074
2-[(3-methoxyphenyl)methyl]-3-pyrrol-1-ylpropanoic acid
CID 112513556
4-methoxy-2-[(3-methoxyphenyl)methyl]butanoic acid
CID 60793375
2-[(3-bromophenyl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793228
4-hydroxy-2-[(3-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 79418575
2-[(3-methoxyphenyl)methyl]-4-methylpent-4-enoic acid
CID 79419135
(2S)-2-amino-3-(3-methoxyphenyl)propan-1-ol
CID 28804581
(2R)-2-(4-methoxyphenoxy)-3-(3-methoxyphenyl)propanoic acid
CID 100542673
2-[(5-ethylthiophen-2-yl)methyl]-3-(3-methoxyphenyl)propanoic acid
CID 60793231

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-amino-4-hydroxy-6-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]hexanoic acid?
The IUPAC name of (2R,4S,5S)-5-amino-4-hydroxy-6-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]hexanoic acid (CID 22874196) is (2R,4S,5S)-5-amino-4-hydroxy-6-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]hexanoic acid.
What is the SMILES notation for (2R,4S,5S)-5-amino-4-hydroxy-6-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]hexanoic acid?
The canonical SMILES for (2R,4S,5S)-5-amino-4-hydroxy-6-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]hexanoic acid is COc1ccc(C[C@H](N)[C@@H](O)C[C@@H](Cc2cccc(OC)c2)C(=O)O)cc1.
What is the InChIKey of (2R,4S,5S)-5-amino-4-hydroxy-6-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]hexanoic acid?
The InChIKey is JPWCZBDXCVQCRV-UXPWSPDFSA-N. The full InChI is InChI=1S/C21H27NO5/c1-26-17-8-6-14(7-9-17)12-19(22)20(23)13-16(21(24)25)10-15-4-3-5-18(11-15)27-2/h3-9,11,16,19-20,23H,10,12-13,22H2,1-2H3,(H,24,25)/t16-,19+,20+/m1/s1.
What are the key properties of (2R,4S,5S)-5-amino-4-hydroxy-6-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]hexanoic acid?
(2R,4S,5S)-5-amino-4-hydroxy-6-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]hexanoic acid has a molecular weight of 373.45 g/mol, XLogP of 2.27, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-5-amino-4-hydroxy-6-(4-methoxyphenyl)-2-[(3-methoxyphenyl)methyl]hexanoic acid is sourced from PubChem (CID 22874196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).