methyl (2S)-2-[4-[(1S)-1-acetamido-2-methylpropyl]triazol-1-yl]-5-(carbamoylamino)pentanoate

C15H26N6O4 — CID 138483297

IUPACmethyl (2S)-2-[4-[(1S)-1-acetamido-2-methylpropyl]triazol-1-yl]-5-(carbamoylamino)pentanoate
SMILESCOC(=O)[C@H](CCCNC(N)=O)n1cc([C@@H](NC(C)=O)C(C)C)nn1
InChIInChI=1S/C15H26N6O4/c1-9(2)13(18-10(3)22)11-8-21(20-19-11)12(14(23)25-4)6-5-7-17-15(16)24/h8-9,12-13H,5-7H2,1-4H3,(H,18,22)(H3,16,17,24)/t12-,13-/m0/s1
InChIKeyFECANPHRINVLPC-STQMWFEESA-N
MW354.41 g/mol
LogP0.27
Rot. Bonds9

About methyl (2S)-2-[4-[(1S)-1-acetamido-2-methylpropyl]triazol-1-yl]-5-(carbamoylamino)pentanoate

methyl (2S)-2-[4-[(1S)-1-acetamido-2-methylpropyl]triazol-1-yl]-5-(carbamoylamino)pentanoate (PubChem CID 138483297) has the molecular formula C15H26N6O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl (2S)-2-[4-[(1S)-1-acetamido-2-methylpropyl]triazol-1-yl]-5-(carbamoylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-[(1S)-1-acetamido-2-methylpropyl]triazol-1-yl]-5-(carbamoylamino)pentanoate
PubChem CID138483297
Molecular FormulaC15H26N6O4
Molecular Weight354.41 g/mol
Exact Mass354.20
IUPAC Namemethyl (2S)-2-[4-[(1S)-1-acetamido-2-methylpropyl]triazol-1-yl]-5-(carbamoylamino)pentanoate
SMILESCOC(=O)[C@H](CCCNC(N)=O)n1cc([C@@H](NC(C)=O)C(C)C)nn1
InChIInChI=1S/C15H26N6O4/c1-9(2)13(18-10(3)22)11-8-21(20-19-11)12(14(23)25-4)6-5-7-17-15(16)24/h8-9,12-13H,5-7H2,1-4H3,(H,18,22)(H3,16,17,24)/t12-,13-/m0/s1
InChIKeyFECANPHRINVLPC-STQMWFEESA-N
XLogP0.27
TPSA141.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-[(1S)-1-acetamido-2-methylpropyl]triazol-1-yl]-5-(carbamoylamino)pentanoate?
The IUPAC name of methyl (2S)-2-[4-[(1S)-1-acetamido-2-methylpropyl]triazol-1-yl]-5-(carbamoylamino)pentanoate (CID 138483297) is methyl (2S)-2-[4-[(1S)-1-acetamido-2-methylpropyl]triazol-1-yl]-5-(carbamoylamino)pentanoate.
What is the SMILES notation for methyl (2S)-2-[4-[(1S)-1-acetamido-2-methylpropyl]triazol-1-yl]-5-(carbamoylamino)pentanoate?
The canonical SMILES for methyl (2S)-2-[4-[(1S)-1-acetamido-2-methylpropyl]triazol-1-yl]-5-(carbamoylamino)pentanoate is COC(=O)[C@H](CCCNC(N)=O)n1cc([C@@H](NC(C)=O)C(C)C)nn1.
What is the InChIKey of methyl (2S)-2-[4-[(1S)-1-acetamido-2-methylpropyl]triazol-1-yl]-5-(carbamoylamino)pentanoate?
The InChIKey is FECANPHRINVLPC-STQMWFEESA-N. The full InChI is InChI=1S/C15H26N6O4/c1-9(2)13(18-10(3)22)11-8-21(20-19-11)12(14(23)25-4)6-5-7-17-15(16)24/h8-9,12-13H,5-7H2,1-4H3,(H,18,22)(H3,16,17,24)/t12-,13-/m0/s1.
What are the key properties of methyl (2S)-2-[4-[(1S)-1-acetamido-2-methylpropyl]triazol-1-yl]-5-(carbamoylamino)pentanoate?
methyl (2S)-2-[4-[(1S)-1-acetamido-2-methylpropyl]triazol-1-yl]-5-(carbamoylamino)pentanoate has a molecular weight of 354.41 g/mol, XLogP of 0.27, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-[(1S)-1-acetamido-2-methylpropyl]triazol-1-yl]-5-(carbamoylamino)pentanoate is sourced from PubChem (CID 138483297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).