(2S)-2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-3-methylbutanoic acid

C14H16ClFN4O2 — CID 120510660

IUPAC(2S)-2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NCc1cn(-c2ccc(F)c(Cl)c2)nn1)C(=O)O
InChIInChI=1S/C14H16ClFN4O2/c1-8(2)13(14(21)22)17-6-9-7-20(19-18-9)10-3-4-12(16)11(15)5-10/h3-5,7-8,13,17H,6H2,1-2H3,(H,21,22)/t13-/m0/s1
InChIKeyPAKDVHAOISGHPY-ZDUSSCGKSA-N
MW326.76 g/mol
LogP2.26
Rot. Bonds6

About (2S)-2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-3-methylbutanoic acid

(2S)-2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-3-methylbutanoic acid (PubChem CID 120510660) has the molecular formula C14H16ClFN4O2 and a molecular weight of 326.76 g/mol. Its IUPAC name is (2S)-2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-3-methylbutanoic acid
PubChem CID120510660
Molecular FormulaC14H16ClFN4O2
Molecular Weight326.76 g/mol
Exact Mass326.09
IUPAC Name(2S)-2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NCc1cn(-c2ccc(F)c(Cl)c2)nn1)C(=O)O
InChIInChI=1S/C14H16ClFN4O2/c1-8(2)13(14(21)22)17-6-9-7-20(19-18-9)10-3-4-12(16)11(15)5-10/h3-5,7-8,13,17H,6H2,1-2H3,(H,21,22)/t13-/m0/s1
InChIKeyPAKDVHAOISGHPY-ZDUSSCGKSA-N
XLogP2.26
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-3-methylbutanoic acid (CID 120510660) is (2S)-2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-3-methylbutanoic acid is CC(C)[C@H](NCc1cn(-c2ccc(F)c(Cl)c2)nn1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-3-methylbutanoic acid?
The InChIKey is PAKDVHAOISGHPY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H16ClFN4O2/c1-8(2)13(14(21)22)17-6-9-7-20(19-18-9)10-3-4-12(16)11(15)5-10/h3-5,7-8,13,17H,6H2,1-2H3,(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-3-methylbutanoic acid?
(2S)-2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-3-methylbutanoic acid has a molecular weight of 326.76 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 120510660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).