tert-butyl N-[(2S)-3-[(2,5-dimethylpyrazol-3-yl)carbamoylamino]-2-methylpropyl]-N-methylcarbamate

C16H29N5O3 — CID 95318225

IUPACtert-butyl N-[(2S)-3-[(2,5-dimethylpyrazol-3-yl)carbamoylamino]-2-methylpropyl]-N-methylcarbamate
SMILESCc1cc(NC(=O)NC[C@H](C)CN(C)C(=O)OC(C)(C)C)n(C)n1
InChIInChI=1S/C16H29N5O3/c1-11(10-20(6)15(23)24-16(3,4)5)9-17-14(22)18-13-8-12(2)19-21(13)7/h8,11H,9-10H2,1-7H3,(H2,17,18,22)/t11-/m0/s1
InChIKeyZWELDIAZLPFVDF-NSHDSACASA-N
MW339.44 g/mol
LogP2.35
Rot. Bonds5

About tert-butyl N-[(2S)-3-[(2,5-dimethylpyrazol-3-yl)carbamoylamino]-2-methylpropyl]-N-methylcarbamate

tert-butyl N-[(2S)-3-[(2,5-dimethylpyrazol-3-yl)carbamoylamino]-2-methylpropyl]-N-methylcarbamate (PubChem CID 95318225) has the molecular formula C16H29N5O3 and a molecular weight of 339.44 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[(2,5-dimethylpyrazol-3-yl)carbamoylamino]-2-methylpropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-[(2,5-dimethylpyrazol-3-yl)carbamoylamino]-2-methylpropyl]-N-methylcarbamate
PubChem CID95318225
Molecular FormulaC16H29N5O3
Molecular Weight339.44 g/mol
Exact Mass339.23
IUPAC Nametert-butyl N-[(2S)-3-[(2,5-dimethylpyrazol-3-yl)carbamoylamino]-2-methylpropyl]-N-methylcarbamate
SMILESCc1cc(NC(=O)NC[C@H](C)CN(C)C(=O)OC(C)(C)C)n(C)n1
InChIInChI=1S/C16H29N5O3/c1-11(10-20(6)15(23)24-16(3,4)5)9-17-14(22)18-13-8-12(2)19-21(13)7/h8,11H,9-10H2,1-7H3,(H2,17,18,22)/t11-/m0/s1
InChIKeyZWELDIAZLPFVDF-NSHDSACASA-N
XLogP2.35
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-[(2,5-dimethylpyrazol-3-yl)carbamoylamino]-2-methylpropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-3-[(2,5-dimethylpyrazol-3-yl)carbamoylamino]-2-methylpropyl]-N-methylcarbamate (CID 95318225) is tert-butyl N-[(2S)-3-[(2,5-dimethylpyrazol-3-yl)carbamoylamino]-2-methylpropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-[(2,5-dimethylpyrazol-3-yl)carbamoylamino]-2-methylpropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-[(2,5-dimethylpyrazol-3-yl)carbamoylamino]-2-methylpropyl]-N-methylcarbamate is Cc1cc(NC(=O)NC[C@H](C)CN(C)C(=O)OC(C)(C)C)n(C)n1.
What is the InChIKey of tert-butyl N-[(2S)-3-[(2,5-dimethylpyrazol-3-yl)carbamoylamino]-2-methylpropyl]-N-methylcarbamate?
The InChIKey is ZWELDIAZLPFVDF-NSHDSACASA-N. The full InChI is InChI=1S/C16H29N5O3/c1-11(10-20(6)15(23)24-16(3,4)5)9-17-14(22)18-13-8-12(2)19-21(13)7/h8,11H,9-10H2,1-7H3,(H2,17,18,22)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-[(2,5-dimethylpyrazol-3-yl)carbamoylamino]-2-methylpropyl]-N-methylcarbamate?
tert-butyl N-[(2S)-3-[(2,5-dimethylpyrazol-3-yl)carbamoylamino]-2-methylpropyl]-N-methylcarbamate has a molecular weight of 339.44 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-[(2,5-dimethylpyrazol-3-yl)carbamoylamino]-2-methylpropyl]-N-methylcarbamate is sourced from PubChem (CID 95318225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).