(2S,3S)-2-hydroxy-3-[(2R)-2-(3-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5-methylhexanoic acid

C20H30N2O5 — CID 69402628

IUPAC(2S,3S)-2-hydroxy-3-[(2R)-2-(3-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5-methylhexanoic acid
SMILESCOc1cccc([C@]2(C)CNCCN2C(=O)[C@@H](CC(C)C)[C@H](O)C(=O)O)c1
InChIInChI=1S/C20H30N2O5/c1-13(2)10-16(17(23)19(25)26)18(24)22-9-8-21-12-20(22,3)14-6-5-7-15(11-14)27-4/h5-7,11,13,16-17,21,23H,8-10,12H2,1-4H3,(H,25,26)/t16-,17-,20-/m0/s1
InChIKeyZQWCGFBNCITAAO-ZWOKBUDYSA-N
MW378.47 g/mol
LogP1.45
Rot. Bonds7

About (2S,3S)-2-hydroxy-3-[(2R)-2-(3-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5-methylhexanoic acid

(2S,3S)-2-hydroxy-3-[(2R)-2-(3-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5-methylhexanoic acid (PubChem CID 69402628) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is (2S,3S)-2-hydroxy-3-[(2R)-2-(3-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-hydroxy-3-[(2R)-2-(3-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5-methylhexanoic acid
PubChem CID69402628
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Name(2S,3S)-2-hydroxy-3-[(2R)-2-(3-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5-methylhexanoic acid
SMILESCOc1cccc([C@]2(C)CNCCN2C(=O)[C@@H](CC(C)C)[C@H](O)C(=O)O)c1
InChIInChI=1S/C20H30N2O5/c1-13(2)10-16(17(23)19(25)26)18(24)22-9-8-21-12-20(22,3)14-6-5-7-15(11-14)27-4/h5-7,11,13,16-17,21,23H,8-10,12H2,1-4H3,(H,25,26)/t16-,17-,20-/m0/s1
InChIKeyZQWCGFBNCITAAO-ZWOKBUDYSA-N
XLogP1.45
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-2-hydroxy-3-[(2R)-2-(3-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5-methylhexanoic acid with MolForge

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Related Compounds

(2S,3S)-3-[(2S)-2-(2-fluorophenyl)-2-methylpiperazine-1-carbonyl]-2-hydroxy-5-methylhexanoic acid
CID 69402739
(2S,3S)-N,2-dihydroxy-5-methyl-3-[(2R)-2-methyl-2-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carbonyl]hexanamide
CID 87837003
(2S,3S)-3-[(2R)-2-[4-(dimethylamino)phenyl]-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
CID 87814537
(2S,3S)-3-[(2R)-2-(3-fluoro-2-propan-2-yloxyphenyl)-2-methylpiperazine-1-carbonyl]-N,2-dihydroxy-5-methylhexanamide
CID 91257888
N-[2-(3-methoxyphenoxy)propyl]-3-methylpiperidine-3-carboxamide
CID 136516553
3-[(3-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 63140807
4-(3-methoxyphenyl)-4-methylpyrrolidine-3-carboxylic acid
CID 63939230
1-methoxy-3-(4-methylpentan-2-yloxy)benzene
CID 102109501
N-[(1S)-1-(3-methoxyphenyl)ethyl]-3-methylpyrrolidine-3-carboxamide
CID 81373361
1-(3-methoxyphenyl)-4-piperazin-1-ylcyclohexane-1-carbonitrile
CID 23133699
(4aR,8aR)-4a-(3-methoxyphenyl)-1,2,3,4,5,6,7,8-octahydroisoquinolin-8a-ol
CID 57075287
2-[[1-(3-methoxyphenyl)cyclopentanecarbonyl]amino]propanoic acid
CID 119225858

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-hydroxy-3-[(2R)-2-(3-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5-methylhexanoic acid?
The IUPAC name of (2S,3S)-2-hydroxy-3-[(2R)-2-(3-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5-methylhexanoic acid (CID 69402628) is (2S,3S)-2-hydroxy-3-[(2R)-2-(3-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5-methylhexanoic acid.
What is the SMILES notation for (2S,3S)-2-hydroxy-3-[(2R)-2-(3-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5-methylhexanoic acid?
The canonical SMILES for (2S,3S)-2-hydroxy-3-[(2R)-2-(3-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5-methylhexanoic acid is COc1cccc([C@]2(C)CNCCN2C(=O)[C@@H](CC(C)C)[C@H](O)C(=O)O)c1.
What is the InChIKey of (2S,3S)-2-hydroxy-3-[(2R)-2-(3-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5-methylhexanoic acid?
The InChIKey is ZQWCGFBNCITAAO-ZWOKBUDYSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-13(2)10-16(17(23)19(25)26)18(24)22-9-8-21-12-20(22,3)14-6-5-7-15(11-14)27-4/h5-7,11,13,16-17,21,23H,8-10,12H2,1-4H3,(H,25,26)/t16-,17-,20-/m0/s1.
What are the key properties of (2S,3S)-2-hydroxy-3-[(2R)-2-(3-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5-methylhexanoic acid?
(2S,3S)-2-hydroxy-3-[(2R)-2-(3-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5-methylhexanoic acid has a molecular weight of 378.47 g/mol, XLogP of 1.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-hydroxy-3-[(2R)-2-(3-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-5-methylhexanoic acid is sourced from PubChem (CID 69402628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).