tert-butyl (2S)-2-[(1-benzyltriazol-4-yl)carbamoylamino]-3-methylbutanoate

C19H27N5O3 — CID 99793962

IUPACtert-butyl (2S)-2-[(1-benzyltriazol-4-yl)carbamoylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)Nc1cn(Cc2ccccc2)nn1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H27N5O3/c1-13(2)16(17(25)27-19(3,4)5)21-18(26)20-15-12-24(23-22-15)11-14-9-7-6-8-10-14/h6-10,12-13,16H,11H2,1-5H3,(H2,20,21,26)/t16-/m0/s1
InChIKeyJTLVMEDQUMGIBW-INIZCTEOSA-N
MW373.46 g/mol
LogP2.81
Rot. Bonds6

About tert-butyl (2S)-2-[(1-benzyltriazol-4-yl)carbamoylamino]-3-methylbutanoate

tert-butyl (2S)-2-[(1-benzyltriazol-4-yl)carbamoylamino]-3-methylbutanoate (PubChem CID 99793962) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1-benzyltriazol-4-yl)carbamoylamino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1-benzyltriazol-4-yl)carbamoylamino]-3-methylbutanoate
PubChem CID99793962
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Nametert-butyl (2S)-2-[(1-benzyltriazol-4-yl)carbamoylamino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)Nc1cn(Cc2ccccc2)nn1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H27N5O3/c1-13(2)16(17(25)27-19(3,4)5)21-18(26)20-15-12-24(23-22-15)11-14-9-7-6-8-10-14/h6-10,12-13,16H,11H2,1-5H3,(H2,20,21,26)/t16-/m0/s1
InChIKeyJTLVMEDQUMGIBW-INIZCTEOSA-N
XLogP2.81
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1-benzyltriazol-4-yl)carbamoylamino]-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[(1-benzyltriazol-4-yl)carbamoylamino]-3-methylbutanoate (CID 99793962) is tert-butyl (2S)-2-[(1-benzyltriazol-4-yl)carbamoylamino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(1-benzyltriazol-4-yl)carbamoylamino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[(1-benzyltriazol-4-yl)carbamoylamino]-3-methylbutanoate is CC(C)[C@H](NC(=O)Nc1cn(Cc2ccccc2)nn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(1-benzyltriazol-4-yl)carbamoylamino]-3-methylbutanoate?
The InChIKey is JTLVMEDQUMGIBW-INIZCTEOSA-N. The full InChI is InChI=1S/C19H27N5O3/c1-13(2)16(17(25)27-19(3,4)5)21-18(26)20-15-12-24(23-22-15)11-14-9-7-6-8-10-14/h6-10,12-13,16H,11H2,1-5H3,(H2,20,21,26)/t16-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(1-benzyltriazol-4-yl)carbamoylamino]-3-methylbutanoate?
tert-butyl (2S)-2-[(1-benzyltriazol-4-yl)carbamoylamino]-3-methylbutanoate has a molecular weight of 373.46 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1-benzyltriazol-4-yl)carbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 99793962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).