tert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]piperidine-1-carboxylate

C16H31N3O3 — CID 96552208

IUPACtert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)[C@H](N)C(=O)NC[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H31N3O3/c1-11(2)13(17)14(20)18-9-12-7-6-8-19(10-12)15(21)22-16(3,4)5/h11-13H,6-10,17H2,1-5H3,(H,18,20)/t12-,13-/m0/s1
InChIKeyKKVMIKVNLQKLPX-STQMWFEESA-N
MW313.44 g/mol
LogP1.73
Rot. Bonds4

About tert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 96552208) has the molecular formula C16H31N3O3 and a molecular weight of 313.44 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]piperidine-1-carboxylate
PubChem CID96552208
Molecular FormulaC16H31N3O3
Molecular Weight313.44 g/mol
Exact Mass313.24
IUPAC Nametert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)[C@H](N)C(=O)NC[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H31N3O3/c1-11(2)13(17)14(20)18-9-12-7-6-8-19(10-12)15(21)22-16(3,4)5/h11-13H,6-10,17H2,1-5H3,(H,18,20)/t12-,13-/m0/s1
InChIKeyKKVMIKVNLQKLPX-STQMWFEESA-N
XLogP1.73
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]piperidine-1-carboxylate
CID 96552209
tert-butyl 3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]piperidine-1-carboxylate
CID 66564161
tert-butyl 3-[[[(2S)-2-aminopropanoyl]amino]methyl]piperidine-1-carboxylate
CID 66564087
tert-butyl 3-[(2-methylbutanoylamino)methyl]piperidine-1-carboxylate
CID 60618286
tert-butyl (3S)-3-[[[(2S)-2-aminopropanoyl]amino]methyl]pyrrolidine-1-carboxylate
CID 96552151
tert-butyl (3R)-3-[[(2S)-2-amino-3-methylbutanoyl]amino]piperidine-1-carboxylate
CID 66564157
tert-butyl 3-[[(2-hydroxy-3-methylbutyl)amino]methyl]piperidine-1-carboxylate
CID 111434433
tert-butyl 3-[(1-aminopropan-2-ylamino)methyl]piperidine-1-carboxylate
CID 107246551
tert-butyl 3-[[[ethyl(methyl)carbamoyl]amino]methyl]piperidine-1-carboxylate
CID 71934310
tert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]-cyclopropylamino]methyl]piperidine-1-carboxylate
CID 96552237
tert-butyl 3-(2-aminopropyl)azepane-1-carboxylate
CID 83913154
tert-butyl 3-[[(4-methoxy-4-methylpentan-2-yl)amino]methyl]piperidine-1-carboxylate
CID 103700546

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]piperidine-1-carboxylate (CID 96552208) is tert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]piperidine-1-carboxylate is CC(C)[C@H](N)C(=O)NC[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is KKVMIKVNLQKLPX-STQMWFEESA-N. The full InChI is InChI=1S/C16H31N3O3/c1-11(2)13(17)14(20)18-9-12-7-6-8-19(10-12)15(21)22-16(3,4)5/h11-13H,6-10,17H2,1-5H3,(H,18,20)/t12-,13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 313.44 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 96552208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).