2-[[(2R)-2-benzyl-3-[(3S,4S)-3,4-dimethyl-4-(3-sulfooxyphenyl)piperidin-1-yl]propanoyl]amino]acetic acid

C25H32N2O7S — CID 124784396

IUPAC2-[[(2R)-2-benzyl-3-[(3S,4S)-3,4-dimethyl-4-(3-sulfooxyphenyl)piperidin-1-yl]propanoyl]amino]acetic acid
SMILESC[C@@H]1CN(C[C@@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cccc(OS(=O)(=O)O)c1
InChIInChI=1S/C25H32N2O7S/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(14-21)34-35(31,32)33)17-20(24(30)26-15-23(28)29)13-19-7-4-3-5-8-19/h3-10,14,18,20H,11-13,15-17H2,1-2H3,(H,26,30)(H,28,29)(H,31,32,33)/t18-,20-,25+/m1/s1
InChIKeyIZTWKPHUSXWTDP-BSWQBHCVSA-N
MW504.61 g/mol
LogP2.53
Rot. Bonds10

About 2-[[(2R)-2-benzyl-3-[(3S,4S)-3,4-dimethyl-4-(3-sulfooxyphenyl)piperidin-1-yl]propanoyl]amino]acetic acid

2-[[(2R)-2-benzyl-3-[(3S,4S)-3,4-dimethyl-4-(3-sulfooxyphenyl)piperidin-1-yl]propanoyl]amino]acetic acid (PubChem CID 124784396) has the molecular formula C25H32N2O7S and a molecular weight of 504.61 g/mol. Its IUPAC name is 2-[[(2R)-2-benzyl-3-[(3S,4S)-3,4-dimethyl-4-(3-sulfooxyphenyl)piperidin-1-yl]propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2R)-2-benzyl-3-[(3S,4S)-3,4-dimethyl-4-(3-sulfooxyphenyl)piperidin-1-yl]propanoyl]amino]acetic acid
PubChem CID124784396
Molecular FormulaC25H32N2O7S
Molecular Weight504.61 g/mol
Exact Mass504.19
IUPAC Name2-[[(2R)-2-benzyl-3-[(3S,4S)-3,4-dimethyl-4-(3-sulfooxyphenyl)piperidin-1-yl]propanoyl]amino]acetic acid
SMILESC[C@@H]1CN(C[C@@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cccc(OS(=O)(=O)O)c1
InChIInChI=1S/C25H32N2O7S/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(14-21)34-35(31,32)33)17-20(24(30)26-15-23(28)29)13-19-7-4-3-5-8-19/h3-10,14,18,20H,11-13,15-17H2,1-2H3,(H,26,30)(H,28,29)(H,31,32,33)/t18-,20-,25+/m1/s1
InChIKeyIZTWKPHUSXWTDP-BSWQBHCVSA-N
XLogP2.53
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[3-[(3R,4R)-1-[(2S)-2-benzyl-3-oxobutyl]-3,4-dimethylpiperidin-4-yl]phenyl] trifluoromethanesulfonate
CID 59730481
2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-N-[2-oxo-2-(propylamino)ethyl]propanamide;hydrate;hydrochloride
CID 67690460
[2-(benzylamino)-2-oxoethyl] 2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]acetate
CID 10210102
3-benzyl-4-[3,4-dimethyl-4-(3-methylphenyl)piperidin-1-yl]butan-2-one
CID 21040159
3-[(3R,4R)-1-[(2S)-2-carboxy-3-phenylpropyl]-3,4-dimethylpiperidin-4-yl]benzoic acid
CID 59730473
methyl 2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 68777820
3-[[4-(3-aminophenyl)-3,4-dimethylpiperidin-1-yl]methyl]-4-phenylbutan-2-one
CID 76754485
methyl 2-benzyl-3-[4-[3-(1-hydroxyethenyl)phenyl]-3,4-dimethylpiperidin-1-yl]propanoate
CID 91567241
ethyl 2-benzyl-3-[(3S,4S)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoate
CID 10408394
(5S)-5-benzyl-6-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-4-oxohexanoic acid
CID 158625894
2-benzyl-N-[2-(benzylamino)-2-oxoethyl]-4-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]butanamide
CID 11168505
2-[[2-benzyl-3-[4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]amino]pentanoic acid;hydrochloride
CID 67690489

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-benzyl-3-[(3S,4S)-3,4-dimethyl-4-(3-sulfooxyphenyl)piperidin-1-yl]propanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2R)-2-benzyl-3-[(3S,4S)-3,4-dimethyl-4-(3-sulfooxyphenyl)piperidin-1-yl]propanoyl]amino]acetic acid (CID 124784396) is 2-[[(2R)-2-benzyl-3-[(3S,4S)-3,4-dimethyl-4-(3-sulfooxyphenyl)piperidin-1-yl]propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2R)-2-benzyl-3-[(3S,4S)-3,4-dimethyl-4-(3-sulfooxyphenyl)piperidin-1-yl]propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2R)-2-benzyl-3-[(3S,4S)-3,4-dimethyl-4-(3-sulfooxyphenyl)piperidin-1-yl]propanoyl]amino]acetic acid is C[C@@H]1CN(C[C@@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cccc(OS(=O)(=O)O)c1.
What is the InChIKey of 2-[[(2R)-2-benzyl-3-[(3S,4S)-3,4-dimethyl-4-(3-sulfooxyphenyl)piperidin-1-yl]propanoyl]amino]acetic acid?
The InChIKey is IZTWKPHUSXWTDP-BSWQBHCVSA-N. The full InChI is InChI=1S/C25H32N2O7S/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(14-21)34-35(31,32)33)17-20(24(30)26-15-23(28)29)13-19-7-4-3-5-8-19/h3-10,14,18,20H,11-13,15-17H2,1-2H3,(H,26,30)(H,28,29)(H,31,32,33)/t18-,20-,25+/m1/s1.
What are the key properties of 2-[[(2R)-2-benzyl-3-[(3S,4S)-3,4-dimethyl-4-(3-sulfooxyphenyl)piperidin-1-yl]propanoyl]amino]acetic acid?
2-[[(2R)-2-benzyl-3-[(3S,4S)-3,4-dimethyl-4-(3-sulfooxyphenyl)piperidin-1-yl]propanoyl]amino]acetic acid has a molecular weight of 504.61 g/mol, XLogP of 2.53, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-benzyl-3-[(3S,4S)-3,4-dimethyl-4-(3-sulfooxyphenyl)piperidin-1-yl]propanoyl]amino]acetic acid is sourced from PubChem (CID 124784396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).