1-O-benzyl 2-O-methyl 4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1,2-dicarboxylate

C19H27N3O5 — CID 66568140

IUPAC1-O-benzyl 2-O-methyl 4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1,2-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)[C@@H](N)C(C)C)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H27N3O5/c1-13(2)16(20)17(23)21-9-10-22(15(11-21)18(24)26-3)19(25)27-12-14-7-5-4-6-8-14/h4-8,13,15-16H,9-12,20H2,1-3H3/t15?,16-/m0/s1
InChIKeyCJZXRKLCROXJCM-LYKKTTPLSA-N
MW377.44 g/mol
LogP0.99
Rot. Bonds5

About 1-O-benzyl 2-O-methyl 4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl 4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1,2-dicarboxylate (PubChem CID 66568140) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl 4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl 4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1,2-dicarboxylate
PubChem CID66568140
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Name1-O-benzyl 2-O-methyl 4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1,2-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)[C@@H](N)C(C)C)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H27N3O5/c1-13(2)16(20)17(23)21-9-10-22(15(11-21)18(24)26-3)19(25)27-12-14-7-5-4-6-8-14/h4-8,13,15-16H,9-12,20H2,1-3H3/t15?,16-/m0/s1
InChIKeyCJZXRKLCROXJCM-LYKKTTPLSA-N
XLogP0.99
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-O-benzyl 2-O-methyl 4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1,2-dicarboxylate with MolForge

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Related Compounds

benzyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-methylpiperazine-1-carboxylate
CID 96554985
benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-3-yl]carbamate
CID 66566796
1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene
CID 143105082
benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 66566803
1-O-benzyl 2-O-methyl piperazine-1,2-dicarboxylate
CID 14751355
1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
CID 18391513
3-O-benzyl 4-O-methyl (4S)-1,3-oxazolidine-3,4-dicarboxylate
CID 14630870
benzyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-3-yl]methyl]carbamate
CID 66566800
1-O-benzyl 4-O-tert-butyl 2-(propan-2-ylcarbamoyl)piperazine-1,4-dicarboxylate
CID 21059984
1-O-benzyl 2-O-ethyl (2S)-4-methylpiperazine-1,2-dicarboxylate
CID 141178625
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl 4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl 4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1,2-dicarboxylate (CID 66568140) is 1-O-benzyl 2-O-methyl 4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl 4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl 4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1,2-dicarboxylate is COC(=O)C1CN(C(=O)[C@@H](N)C(C)C)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl 4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1,2-dicarboxylate?
The InChIKey is CJZXRKLCROXJCM-LYKKTTPLSA-N. The full InChI is InChI=1S/C19H27N3O5/c1-13(2)16(20)17(23)21-9-10-22(15(11-21)18(24)26-3)19(25)27-12-14-7-5-4-6-8-14/h4-8,13,15-16H,9-12,20H2,1-3H3/t15?,16-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl 4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl 4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1,2-dicarboxylate has a molecular weight of 377.44 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl 4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1,2-dicarboxylate is sourced from PubChem (CID 66568140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).