4-[[1-[(2-fluorophenyl)methyl]-5-methyltriazol-4-yl]carbamoylamino]-4-methylpentanoic acid

C17H22FN5O3 — CID 122092900

IUPAC4-[[1-[(2-fluorophenyl)methyl]-5-methyltriazol-4-yl]carbamoylamino]-4-methylpentanoic acid
SMILESCc1c(NC(=O)NC(C)(C)CCC(=O)O)nnn1Cc1ccccc1F
InChIInChI=1S/C17H22FN5O3/c1-11-15(19-16(26)20-17(2,3)9-8-14(24)25)21-22-23(11)10-12-6-4-5-7-13(12)18/h4-7H,8-10H2,1-3H3,(H,24,25)(H2,19,20,26)
InChIKeyZFPFRQULVXNPGP-UHFFFAOYSA-N
MW363.39 g/mol
LogP2.54
Rot. Bonds7

About 4-[[1-[(2-fluorophenyl)methyl]-5-methyltriazol-4-yl]carbamoylamino]-4-methylpentanoic acid

4-[[1-[(2-fluorophenyl)methyl]-5-methyltriazol-4-yl]carbamoylamino]-4-methylpentanoic acid (PubChem CID 122092900) has the molecular formula C17H22FN5O3 and a molecular weight of 363.39 g/mol. Its IUPAC name is 4-[[1-[(2-fluorophenyl)methyl]-5-methyltriazol-4-yl]carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[1-[(2-fluorophenyl)methyl]-5-methyltriazol-4-yl]carbamoylamino]-4-methylpentanoic acid
PubChem CID122092900
Molecular FormulaC17H22FN5O3
Molecular Weight363.39 g/mol
Exact Mass363.17
IUPAC Name4-[[1-[(2-fluorophenyl)methyl]-5-methyltriazol-4-yl]carbamoylamino]-4-methylpentanoic acid
SMILESCc1c(NC(=O)NC(C)(C)CCC(=O)O)nnn1Cc1ccccc1F
InChIInChI=1S/C17H22FN5O3/c1-11-15(19-16(26)20-17(2,3)9-8-14(24)25)21-22-23(11)10-12-6-4-5-7-13(12)18/h4-7H,8-10H2,1-3H3,(H,24,25)(H2,19,20,26)
InChIKeyZFPFRQULVXNPGP-UHFFFAOYSA-N
XLogP2.54
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2-fluorophenyl)methyl]-5-methyltriazol-4-yl]carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 4-[[1-[(2-fluorophenyl)methyl]-5-methyltriazol-4-yl]carbamoylamino]-4-methylpentanoic acid (CID 122092900) is 4-[[1-[(2-fluorophenyl)methyl]-5-methyltriazol-4-yl]carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[1-[(2-fluorophenyl)methyl]-5-methyltriazol-4-yl]carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[1-[(2-fluorophenyl)methyl]-5-methyltriazol-4-yl]carbamoylamino]-4-methylpentanoic acid is Cc1c(NC(=O)NC(C)(C)CCC(=O)O)nnn1Cc1ccccc1F.
What is the InChIKey of 4-[[1-[(2-fluorophenyl)methyl]-5-methyltriazol-4-yl]carbamoylamino]-4-methylpentanoic acid?
The InChIKey is ZFPFRQULVXNPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O3/c1-11-15(19-16(26)20-17(2,3)9-8-14(24)25)21-22-23(11)10-12-6-4-5-7-13(12)18/h4-7H,8-10H2,1-3H3,(H,24,25)(H2,19,20,26).
What are the key properties of 4-[[1-[(2-fluorophenyl)methyl]-5-methyltriazol-4-yl]carbamoylamino]-4-methylpentanoic acid?
4-[[1-[(2-fluorophenyl)methyl]-5-methyltriazol-4-yl]carbamoylamino]-4-methylpentanoic acid has a molecular weight of 363.39 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2-fluorophenyl)methyl]-5-methyltriazol-4-yl]carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 122092900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).