(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoic acid

C22H33NO6 — CID 10250828

IUPAC(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoic acid
SMILESCCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)O
InChIInChI=1S/C22H33NO6/c1-3-4-10-19(22(25)26)29-20(15-17-8-6-5-7-9-17)21(24)23-13-11-18(12-14-23)28-16-27-2/h5-9,18-20H,3-4,10-16H2,1-2H3,(H,25,26)/t19-,20-/m0/s1
InChIKeyVNZYMOBWYQGHLJ-PMACEKPBSA-N
MW407.51 g/mol
LogP2.87
Rot. Bonds12

About (2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoic acid

(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoic acid (PubChem CID 10250828) has the molecular formula C22H33NO6 and a molecular weight of 407.51 g/mol. Its IUPAC name is (2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoic acid
PubChem CID10250828
Molecular FormulaC22H33NO6
Molecular Weight407.51 g/mol
Exact Mass407.23
IUPAC Name(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoic acid
SMILESCCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)O
InChIInChI=1S/C22H33NO6/c1-3-4-10-19(22(25)26)29-20(15-17-8-6-5-7-9-17)21(24)23-13-11-18(12-14-23)28-16-27-2/h5-9,18-20H,3-4,10-16H2,1-2H3,(H,25,26)/t19-,20-/m0/s1
InChIKeyVNZYMOBWYQGHLJ-PMACEKPBSA-N
XLogP2.87
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanamide
CID 70056747
(2S)-2-[(2S)-1-[2-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanamide
CID 56624863
(4S)-N-[3-(carbamoylamino)propyl]-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide
CID 171040102
ethyl 3-[[(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-propan-2-ylhexanoyl]amino]propanoate
CID 10078848
3-(dimethylamino)propyl N-[(3S,5S,6S)-7-cyclohexyl-5-hydroxy-6-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-2-methylheptan-3-yl]carbamate
CID 14991499
2-[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]oxyhexanamide
CID 70053583
(2S)-3-hydroxy-1-[4-(methoxymethoxy)piperidin-1-yl]-2-phenylpropan-1-one
CID 70065546
N-[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]propyl]-6-cyclohexyl-4-hydroxy-5-[2-[1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoylamino]-2-propan-2-ylhexanamide
CID 23277763
methyl 1-[(2S)-2-(1-amino-1-oxopropan-2-yl)oxy-3-phenylpropanoyl]piperidine-4-carboxylate
CID 70054611
1-(4-methoxypiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107022640
2-anilino-1-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]ethanone
CID 70342538
2-(1-carboxy-2-phenylethoxy)-3-phenylpropanoic acid
CID 142766053

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoic acid?
The IUPAC name of (2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoic acid (CID 10250828) is (2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoic acid.
What is the SMILES notation for (2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoic acid?
The canonical SMILES for (2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoic acid is CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoic acid?
The InChIKey is VNZYMOBWYQGHLJ-PMACEKPBSA-N. The full InChI is InChI=1S/C22H33NO6/c1-3-4-10-19(22(25)26)29-20(15-17-8-6-5-7-9-17)21(24)23-13-11-18(12-14-23)28-16-27-2/h5-9,18-20H,3-4,10-16H2,1-2H3,(H,25,26)/t19-,20-/m0/s1.
What are the key properties of (2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoic acid?
(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoic acid has a molecular weight of 407.51 g/mol, XLogP of 2.87, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]oxyhexanoic acid is sourced from PubChem (CID 10250828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).