(2S)-2-[3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoylamino]pentanedioic acid

C21H30N2O6 — CID 50943207

IUPAC(2S)-2-[3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoylamino]pentanedioic acid
SMILESC[C@H]1CN(CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIInChI=1S/C21H30N2O6/c1-14-13-23(11-9-21(14,2)15-4-3-5-16(24)12-15)10-8-18(25)22-17(20(28)29)6-7-19(26)27/h3-5,12,14,17,24H,6-11,13H2,1-2H3,(H,22,25)(H,26,27)(H,28,29)/t14-,17-,21+/m0/s1
InChIKeyBYHHKQBOVWHADX-XXHMAFKTSA-N
MW406.48 g/mol
LogP1.82
Rot. Bonds9

About (2S)-2-[3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoylamino]pentanedioic acid

(2S)-2-[3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoylamino]pentanedioic acid (PubChem CID 50943207) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is (2S)-2-[3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoylamino]pentanedioic acid
PubChem CID50943207
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Name(2S)-2-[3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoylamino]pentanedioic acid
SMILESC[C@H]1CN(CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIInChI=1S/C21H30N2O6/c1-14-13-23(11-9-21(14,2)15-4-3-5-16(24)12-15)10-8-18(25)22-17(20(28)29)6-7-19(26)27/h3-5,12,14,17,24H,6-11,13H2,1-2H3,(H,22,25)(H,26,27)(H,28,29)/t14-,17-,21+/m0/s1
InChIKeyBYHHKQBOVWHADX-XXHMAFKTSA-N
XLogP1.82
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoylamino]pentanedioic acid (CID 50943207) is (2S)-2-[3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoylamino]pentanedioic acid is C[C@H]1CN(CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)CC[C@@]1(C)c1cccc(O)c1.
What is the InChIKey of (2S)-2-[3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoylamino]pentanedioic acid?
The InChIKey is BYHHKQBOVWHADX-XXHMAFKTSA-N. The full InChI is InChI=1S/C21H30N2O6/c1-14-13-23(11-9-21(14,2)15-4-3-5-16(24)12-15)10-8-18(25)22-17(20(28)29)6-7-19(26)27/h3-5,12,14,17,24H,6-11,13H2,1-2H3,(H,22,25)(H,26,27)(H,28,29)/t14-,17-,21+/m0/s1.
What are the key properties of (2S)-2-[3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoylamino]pentanedioic acid?
(2S)-2-[3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoylamino]pentanedioic acid has a molecular weight of 406.48 g/mol, XLogP of 1.82, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoylamino]pentanedioic acid is sourced from PubChem (CID 50943207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).