2-[[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

C16H26N4O3 — CID 50972904

IUPAC2-[[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
SMILESCc1n[nH]c(C)c1C(NC(=O)CN1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIInChI=1S/C16H26N4O3/c1-9-6-5-7-10(2)20(9)8-13(21)17-15(16(22)23)14-11(3)18-19-12(14)4/h9-10,15H,5-8H2,1-4H3,(H,17,21)(H,18,19)(H,22,23)/t9-,10+,15?
InChIKeyHYMONYNZPPFERD-WYPFBEBGSA-N
MW322.41 g/mol
LogP1.53
Rot. Bonds5

About 2-[[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

2-[[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid (PubChem CID 50972904) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-[[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-[[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
PubChem CID50972904
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Name2-[[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
SMILESCc1n[nH]c(C)c1C(NC(=O)CN1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIInChI=1S/C16H26N4O3/c1-9-6-5-7-10(2)20(9)8-13(21)17-15(16(22)23)14-11(3)18-19-12(14)4/h9-10,15H,5-8H2,1-4H3,(H,17,21)(H,18,19)(H,22,23)/t9-,10+,15?
InChIKeyHYMONYNZPPFERD-WYPFBEBGSA-N
XLogP1.53
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid?
The IUPAC name of 2-[[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid (CID 50972904) is 2-[[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-[[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid?
The canonical SMILES for 2-[[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid is Cc1n[nH]c(C)c1C(NC(=O)CN1[C@H](C)CCC[C@@H]1C)C(=O)O.
What is the InChIKey of 2-[[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid?
The InChIKey is HYMONYNZPPFERD-WYPFBEBGSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-9-6-5-7-10(2)20(9)8-13(21)17-15(16(22)23)14-11(3)18-19-12(14)4/h9-10,15H,5-8H2,1-4H3,(H,17,21)(H,18,19)(H,22,23)/t9-,10+,15?.
What are the key properties of 2-[[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid?
2-[[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid has a molecular weight of 322.41 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]acetyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid is sourced from PubChem (CID 50972904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).