2-[(3S)-4-methyl-2,5-dioxo-3-[(1R)-1-phenylmethoxyethyl]piperazin-1-yl]acetic acid

C16H20N2O5 — CID 46855367

IUPAC2-[(3S)-4-methyl-2,5-dioxo-3-[(1R)-1-phenylmethoxyethyl]piperazin-1-yl]acetic acid
SMILESC[C@@H](OCc1ccccc1)[C@H]1C(=O)N(CC(=O)O)CC(=O)N1C
InChIInChI=1S/C16H20N2O5/c1-11(23-10-12-6-4-3-5-7-12)15-16(22)18(9-14(20)21)8-13(19)17(15)2/h3-7,11,15H,8-10H2,1-2H3,(H,20,21)/t11-,15+/m1/s1
InChIKeyBDGHSIUWPTZGNK-ABAIWWIYSA-N
MW320.34 g/mol
LogP0.35
Rot. Bonds6

About 2-[(3S)-4-methyl-2,5-dioxo-3-[(1R)-1-phenylmethoxyethyl]piperazin-1-yl]acetic acid

2-[(3S)-4-methyl-2,5-dioxo-3-[(1R)-1-phenylmethoxyethyl]piperazin-1-yl]acetic acid (PubChem CID 46855367) has the molecular formula C16H20N2O5 and a molecular weight of 320.34 g/mol. Its IUPAC name is 2-[(3S)-4-methyl-2,5-dioxo-3-[(1R)-1-phenylmethoxyethyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-4-methyl-2,5-dioxo-3-[(1R)-1-phenylmethoxyethyl]piperazin-1-yl]acetic acid
PubChem CID46855367
Molecular FormulaC16H20N2O5
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Name2-[(3S)-4-methyl-2,5-dioxo-3-[(1R)-1-phenylmethoxyethyl]piperazin-1-yl]acetic acid
SMILESC[C@@H](OCc1ccccc1)[C@H]1C(=O)N(CC(=O)O)CC(=O)N1C
InChIInChI=1S/C16H20N2O5/c1-11(23-10-12-6-4-3-5-7-12)15-16(22)18(9-14(20)21)8-13(19)17(15)2/h3-7,11,15H,8-10H2,1-2H3,(H,20,21)/t11-,15+/m1/s1
InChIKeyBDGHSIUWPTZGNK-ABAIWWIYSA-N
XLogP0.35
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-methyl-2,5-dioxo-3-[(1R)-1-phenylmethoxyethyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-4-methyl-2,5-dioxo-3-[(1R)-1-phenylmethoxyethyl]piperazin-1-yl]acetic acid (CID 46855367) is 2-[(3S)-4-methyl-2,5-dioxo-3-[(1R)-1-phenylmethoxyethyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-4-methyl-2,5-dioxo-3-[(1R)-1-phenylmethoxyethyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-4-methyl-2,5-dioxo-3-[(1R)-1-phenylmethoxyethyl]piperazin-1-yl]acetic acid is C[C@@H](OCc1ccccc1)[C@H]1C(=O)N(CC(=O)O)CC(=O)N1C.
What is the InChIKey of 2-[(3S)-4-methyl-2,5-dioxo-3-[(1R)-1-phenylmethoxyethyl]piperazin-1-yl]acetic acid?
The InChIKey is BDGHSIUWPTZGNK-ABAIWWIYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-11(23-10-12-6-4-3-5-7-12)15-16(22)18(9-14(20)21)8-13(19)17(15)2/h3-7,11,15H,8-10H2,1-2H3,(H,20,21)/t11-,15+/m1/s1.
What are the key properties of 2-[(3S)-4-methyl-2,5-dioxo-3-[(1R)-1-phenylmethoxyethyl]piperazin-1-yl]acetic acid?
2-[(3S)-4-methyl-2,5-dioxo-3-[(1R)-1-phenylmethoxyethyl]piperazin-1-yl]acetic acid has a molecular weight of 320.34 g/mol, XLogP of 0.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-methyl-2,5-dioxo-3-[(1R)-1-phenylmethoxyethyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 46855367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).