(2S)-2-[N-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]anilino]-3-phenylpropanoic acid

C31H36N2O4 — CID 23593778

IUPAC(2S)-2-[N-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]anilino]-3-phenylpropanoic acid
SMILESC[C@@H]1CCN(CCC(=O)N(c2ccccc2)[C@@H](Cc2ccccc2)C(=O)O)C(c2cccc(O)c2)[C@@H]1C
InChIInChI=1S/C31H36N2O4/c1-22-16-18-32(30(23(22)2)25-12-9-15-27(34)21-25)19-17-29(35)33(26-13-7-4-8-14-26)28(31(36)37)20-24-10-5-3-6-11-24/h3-15,21-23,28,30,34H,16-20H2,1-2H3,(H,36,37)/t22-,23-,28+,30?/m1/s1
InChIKeyPOOBEVPCOUEGQS-FCNBZLNFSA-N
MW500.64 g/mol
LogP5.53
Rot. Bonds9

About (2S)-2-[N-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]anilino]-3-phenylpropanoic acid

(2S)-2-[N-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]anilino]-3-phenylpropanoic acid (PubChem CID 23593778) has the molecular formula C31H36N2O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is (2S)-2-[N-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]anilino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[N-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]anilino]-3-phenylpropanoic acid
PubChem CID23593778
Molecular FormulaC31H36N2O4
Molecular Weight500.64 g/mol
Exact Mass500.27
IUPAC Name(2S)-2-[N-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]anilino]-3-phenylpropanoic acid
SMILESC[C@@H]1CCN(CCC(=O)N(c2ccccc2)[C@@H](Cc2ccccc2)C(=O)O)C(c2cccc(O)c2)[C@@H]1C
InChIInChI=1S/C31H36N2O4/c1-22-16-18-32(30(23(22)2)25-12-9-15-27(34)21-25)19-17-29(35)33(26-13-7-4-8-14-26)28(31(36)37)20-24-10-5-3-6-11-24/h3-15,21-23,28,30,34H,16-20H2,1-2H3,(H,36,37)/t22-,23-,28+,30?/m1/s1
InChIKeyPOOBEVPCOUEGQS-FCNBZLNFSA-N
XLogP5.53
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[N-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]anilino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[N-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]anilino]-3-phenylpropanoic acid (CID 23593778) is (2S)-2-[N-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]anilino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[N-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]anilino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[N-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]anilino]-3-phenylpropanoic acid is C[C@@H]1CCN(CCC(=O)N(c2ccccc2)[C@@H](Cc2ccccc2)C(=O)O)C(c2cccc(O)c2)[C@@H]1C.
What is the InChIKey of (2S)-2-[N-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]anilino]-3-phenylpropanoic acid?
The InChIKey is POOBEVPCOUEGQS-FCNBZLNFSA-N. The full InChI is InChI=1S/C31H36N2O4/c1-22-16-18-32(30(23(22)2)25-12-9-15-27(34)21-25)19-17-29(35)33(26-13-7-4-8-14-26)28(31(36)37)20-24-10-5-3-6-11-24/h3-15,21-23,28,30,34H,16-20H2,1-2H3,(H,36,37)/t22-,23-,28+,30?/m1/s1.
What are the key properties of (2S)-2-[N-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]anilino]-3-phenylpropanoic acid?
(2S)-2-[N-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]anilino]-3-phenylpropanoic acid has a molecular weight of 500.64 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[N-[3-[(3R,4R)-2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl]anilino]-3-phenylpropanoic acid is sourced from PubChem (CID 23593778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).