tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate

C17H28N4O5 — CID 118061281

IUPACtert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate
SMILESCn1ccc(NC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C17H28N4O5/c1-16(2,3)25-14(23)11(18-15(24)26-17(4,5)6)10-13(22)19-12-8-9-21(7)20-12/h8-9,11H,10H2,1-7H3,(H,18,24)(H,19,20,22)/t11-/m0/s1
InChIKeyCEMDRHUYYXJVHF-NSHDSACASA-N
MW368.43 g/mol
LogP1.98
Rot. Bonds5

About tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate

tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate (PubChem CID 118061281) has the molecular formula C17H28N4O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate
PubChem CID118061281
Molecular FormulaC17H28N4O5
Molecular Weight368.43 g/mol
Exact Mass368.21
IUPAC Nametert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate
SMILESCn1ccc(NC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1
InChIInChI=1S/C17H28N4O5/c1-16(2,3)25-14(23)11(18-15(24)26-17(4,5)6)10-13(22)19-12-8-9-21(7)20-12/h8-9,11H,10H2,1-7H3,(H,18,24)(H,19,20,22)/t11-/m0/s1
InChIKeyCEMDRHUYYXJVHF-NSHDSACASA-N
XLogP1.98
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate?
The IUPAC name of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate (CID 118061281) is tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate is Cn1ccc(NC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate?
The InChIKey is CEMDRHUYYXJVHF-NSHDSACASA-N. The full InChI is InChI=1S/C17H28N4O5/c1-16(2,3)25-14(23)11(18-15(24)26-17(4,5)6)10-13(22)19-12-8-9-21(7)20-12/h8-9,11H,10H2,1-7H3,(H,18,24)(H,19,20,22)/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate?
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate has a molecular weight of 368.43 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[(1-methylpyrazol-3-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 118061281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).