benzyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-methylpiperazine-1-carboxylate

C18H27N3O3 — CID 96554985

IUPACbenzyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-methylpiperazine-1-carboxylate
SMILESCC(C)[C@H](N)C(=O)N1CCN(C(=O)OCc2ccccc2)C[C@@H]1C
InChIInChI=1S/C18H27N3O3/c1-13(2)16(19)17(22)21-10-9-20(11-14(21)3)18(23)24-12-15-7-5-4-6-8-15/h4-8,13-14,16H,9-12,19H2,1-3H3/t14-,16-/m0/s1
InChIKeyYAJYAQFQXGKZGN-HOCLYGCPSA-N
MW333.43 g/mol
LogP1.84
Rot. Bonds4

About benzyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-methylpiperazine-1-carboxylate

benzyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-methylpiperazine-1-carboxylate (PubChem CID 96554985) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is benzyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-methylpiperazine-1-carboxylate
PubChem CID96554985
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Namebenzyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-methylpiperazine-1-carboxylate
SMILESCC(C)[C@H](N)C(=O)N1CCN(C(=O)OCc2ccccc2)C[C@@H]1C
InChIInChI=1S/C18H27N3O3/c1-13(2)16(19)17(22)21-10-9-20(11-14(21)3)18(23)24-12-15-7-5-4-6-8-15/h4-8,13-14,16H,9-12,19H2,1-3H3/t14-,16-/m0/s1
InChIKeyYAJYAQFQXGKZGN-HOCLYGCPSA-N
XLogP1.84
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-methylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-O-benzyl 2-O-methyl 4-[(2S)-2-amino-3-methylbutanoyl]piperazine-1,2-dicarboxylate
CID 66568140
benzyl (2S)-4-(2-chloroacetyl)-2-methylpiperazine-1-carboxylate
CID 96554961
benzyl (3R)-4-(2-hydroxyethyl)-3-methylpiperazine-1-carboxylate
CID 96554940
benzyl (3R)-3-[(1S)-1-aminoethyl]pyrrolidine-1-carboxylate
CID 86674568
dibenzyl 2-(2-amino-2-hydroxyethyl)piperazine-1,4-dicarboxylate
CID 141471829
benzyl 2,4-dimethylpiperazine-1-carboxylate
CID 110707785
4-O-benzyl 1-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 102341805
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl (3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazine-1-carboxylate
CID 68818466
benzyl (3S)-4-[(2R,3R)-4-[(4-benzyl-1,3-thiazol-2-yl)methylamino]-2,3-dihydroxy-4-oxobutanoyl]-3-methylpiperazine-1-carboxylate
CID 149235566
benzyl aziridine-1-carboxylate;silane
CID 158496499

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of benzyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-methylpiperazine-1-carboxylate (CID 96554985) is benzyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for benzyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-methylpiperazine-1-carboxylate is CC(C)[C@H](N)C(=O)N1CCN(C(=O)OCc2ccccc2)C[C@@H]1C.
What is the InChIKey of benzyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is YAJYAQFQXGKZGN-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-13(2)16(19)17(22)21-10-9-20(11-14(21)3)18(23)24-12-15-7-5-4-6-8-15/h4-8,13-14,16H,9-12,19H2,1-3H3/t14-,16-/m0/s1.
What are the key properties of benzyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-methylpiperazine-1-carboxylate?
benzyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-4-[(2S)-2-amino-3-methylbutanoyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 96554985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).