2-O'-tert-butyl 2-O-methyl (2R,4S)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-2,2-dicarboxylate

C19H33N3O7 — CID 70289204

IUPAC2-O'-tert-butyl 2-O-methyl (2R,4S)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-2,2-dicarboxylate
SMILESCOC(=O)[C@@]1(C(=O)OC(C)(C)C)C[C@@H](N(C(=O)CN)C(=O)OC(C)(C)C)CCN1
InChIInChI=1S/C19H33N3O7/c1-17(2,3)28-15(25)19(14(24)27-7)10-12(8-9-21-19)22(13(23)11-20)16(26)29-18(4,5)6/h12,21H,8-11,20H2,1-7H3/t12-,19+/m0/s1
InChIKeySPZSWLGEULWVNK-HXPMCKFVSA-N
MW415.49 g/mol
LogP0.71
Rot. Bonds4

About 2-O'-tert-butyl 2-O-methyl (2R,4S)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-2,2-dicarboxylate

2-O'-tert-butyl 2-O-methyl (2R,4S)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-2,2-dicarboxylate (PubChem CID 70289204) has the molecular formula C19H33N3O7 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-O'-tert-butyl 2-O-methyl (2R,4S)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-2,2-dicarboxylate.

Molecular Properties

Compound Name2-O'-tert-butyl 2-O-methyl (2R,4S)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-2,2-dicarboxylate
PubChem CID70289204
Molecular FormulaC19H33N3O7
Molecular Weight415.49 g/mol
Exact Mass415.23
IUPAC Name2-O'-tert-butyl 2-O-methyl (2R,4S)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-2,2-dicarboxylate
SMILESCOC(=O)[C@@]1(C(=O)OC(C)(C)C)C[C@@H](N(C(=O)CN)C(=O)OC(C)(C)C)CCN1
InChIInChI=1S/C19H33N3O7/c1-17(2,3)28-15(25)19(14(24)27-7)10-12(8-9-21-19)22(13(23)11-20)16(26)29-18(4,5)6/h12,21H,8-11,20H2,1-7H3/t12-,19+/m0/s1
InChIKeySPZSWLGEULWVNK-HXPMCKFVSA-N
XLogP0.71
TPSA137.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

Boc-Ala-Aib-Pip-OMe
CID 101181466
t-butyl-(3R,4S)-4-[N-(N,N-dimethyl-L-valyl-L-valyl)-N-methylamino]-3-methoxy-5-methylhexanoate
CID 10790597
Diethyl 2-acetamido-2-[4-(4-methylpiperazin-1-yl)butyl]propanedioate
CID 23206148
1-O-tert-butyl 2-O-methyl (2R,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1,2-dicarboxylate
CID 53732051
1-O-tert-butyl 2-O-methyl (2R,4S)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1,2-dicarboxylate
CID 70176223
(2R,4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylic acid
CID 70178269
2-O'-tert-butyl 2-O-methyl (2R,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-2,2-dicarboxylate
CID 70286402
(2R,4R)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 70286556
2-O'-tert-butyl 2-O-methyl (2R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2,2-dicarboxylate
CID 70286979
(2R,4S)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 70287131
2-O'-tert-butyl 2-O-methyl (2R,4S)-4-aminopiperidine-2,2-dicarboxylate
CID 70287152
(2R,4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-2-carboxylic acid
CID 70288644

Frequently Asked Questions

What is the IUPAC name of 2-O'-tert-butyl 2-O-methyl (2R,4S)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-2,2-dicarboxylate?
The IUPAC name of 2-O'-tert-butyl 2-O-methyl (2R,4S)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-2,2-dicarboxylate (CID 70289204) is 2-O'-tert-butyl 2-O-methyl (2R,4S)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-2,2-dicarboxylate.
What is the SMILES notation for 2-O'-tert-butyl 2-O-methyl (2R,4S)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-2,2-dicarboxylate?
The canonical SMILES for 2-O'-tert-butyl 2-O-methyl (2R,4S)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-2,2-dicarboxylate is COC(=O)[C@@]1(C(=O)OC(C)(C)C)C[C@@H](N(C(=O)CN)C(=O)OC(C)(C)C)CCN1.
What is the InChIKey of 2-O'-tert-butyl 2-O-methyl (2R,4S)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-2,2-dicarboxylate?
The InChIKey is SPZSWLGEULWVNK-HXPMCKFVSA-N. The full InChI is InChI=1S/C19H33N3O7/c1-17(2,3)28-15(25)19(14(24)27-7)10-12(8-9-21-19)22(13(23)11-20)16(26)29-18(4,5)6/h12,21H,8-11,20H2,1-7H3/t12-,19+/m0/s1.
What are the key properties of 2-O'-tert-butyl 2-O-methyl (2R,4S)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-2,2-dicarboxylate?
2-O'-tert-butyl 2-O-methyl (2R,4S)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-2,2-dicarboxylate has a molecular weight of 415.49 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O'-tert-butyl 2-O-methyl (2R,4S)-4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-2,2-dicarboxylate is sourced from PubChem (CID 70289204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).