(3R)-3-hydroxy-4-[(3S)-3-methyl-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]butanoic acid

C17H22N2O6 — CID 67074471

IUPAC(3R)-3-hydroxy-4-[(3S)-3-methyl-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]butanoic acid
SMILESC[C@H]1C(=O)N(C[C@H](O)CC(=O)O)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H22N2O6/c1-12-16(23)18(10-14(20)9-15(21)22)7-8-19(12)17(24)25-11-13-5-3-2-4-6-13/h2-6,12,14,20H,7-11H2,1H3,(H,21,22)/t12-,14+/m0/s1
InChIKeyBGJGKZMFNWQQQX-GXTWGEPZSA-N
MW350.37 g/mol
LogP0.69
Rot. Bonds6

About (3R)-3-hydroxy-4-[(3S)-3-methyl-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]butanoic acid

(3R)-3-hydroxy-4-[(3S)-3-methyl-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]butanoic acid (PubChem CID 67074471) has the molecular formula C17H22N2O6 and a molecular weight of 350.37 g/mol. Its IUPAC name is (3R)-3-hydroxy-4-[(3S)-3-methyl-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-hydroxy-4-[(3S)-3-methyl-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]butanoic acid
PubChem CID67074471
Molecular FormulaC17H22N2O6
Molecular Weight350.37 g/mol
Exact Mass350.15
IUPAC Name(3R)-3-hydroxy-4-[(3S)-3-methyl-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]butanoic acid
SMILESC[C@H]1C(=O)N(C[C@H](O)CC(=O)O)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H22N2O6/c1-12-16(23)18(10-14(20)9-15(21)22)7-8-19(12)17(24)25-11-13-5-3-2-4-6-13/h2-6,12,14,20H,7-11H2,1H3,(H,21,22)/t12-,14+/m0/s1
InChIKeyBGJGKZMFNWQQQX-GXTWGEPZSA-N
XLogP0.69
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-3-hydroxy-4-[(3S)-3-methyl-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]butanoic acid with MolForge

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Related Compounds

benzyl (2S)-4-[(2R)-2-hydroxy-3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxylate
CID 67079827
benzyl 2-methyl-4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]-3-oxopiperazine-1-carboxylate
CID 67074494
benzyl 4-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)propyl]-2-methyl-3-oxopiperazine-1-carboxylate
CID 67080078
(1R)-1-methyl-2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid
CID 39869475
benzyl (2R)-2-methyl-3-oxopiperazine-1-carboxylate
CID 72699156
benzyl (2S)-2-methyl-3-oxopiperazine-1-carboxylate
CID 54227046
benzyl (2R)-2,4-dibenzyl-3-oxopiperazine-1-carboxylate
CID 101170964
tert-butyl (2S)-4-benzyl-2-methyl-3-oxopiperazine-1-carboxylate
CID 70242311
benzyl (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxopiperazine-1-carboxylate;(2S)-4-(4-hydroxybutyl)-2-methyl-3-oxopiperazine-1-carboxylic acid
CID 157395862
benzyl 2,4-dimethylpiperazine-1-carboxylate
CID 110707785
benzyl 4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
CID 3982420
benzyl 2,4-dimethylazepane-1-carboxylate
CID 118248110

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-4-[(3S)-3-methyl-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]butanoic acid?
The IUPAC name of (3R)-3-hydroxy-4-[(3S)-3-methyl-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]butanoic acid (CID 67074471) is (3R)-3-hydroxy-4-[(3S)-3-methyl-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]butanoic acid.
What is the SMILES notation for (3R)-3-hydroxy-4-[(3S)-3-methyl-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]butanoic acid?
The canonical SMILES for (3R)-3-hydroxy-4-[(3S)-3-methyl-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]butanoic acid is C[C@H]1C(=O)N(C[C@H](O)CC(=O)O)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of (3R)-3-hydroxy-4-[(3S)-3-methyl-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]butanoic acid?
The InChIKey is BGJGKZMFNWQQQX-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H22N2O6/c1-12-16(23)18(10-14(20)9-15(21)22)7-8-19(12)17(24)25-11-13-5-3-2-4-6-13/h2-6,12,14,20H,7-11H2,1H3,(H,21,22)/t12-,14+/m0/s1.
What are the key properties of (3R)-3-hydroxy-4-[(3S)-3-methyl-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]butanoic acid?
(3R)-3-hydroxy-4-[(3S)-3-methyl-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]butanoic acid has a molecular weight of 350.37 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-4-[(3S)-3-methyl-2-oxo-4-phenylmethoxycarbonylpiperazin-1-yl]butanoic acid is sourced from PubChem (CID 67074471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).