2-[[(2S)-butan-2-yl]-[(1-phenyltriazol-4-yl)methyl]amino]acetic acid

C15H20N4O2 — CID 97239690

IUPAC2-[[(2S)-butan-2-yl]-[(1-phenyltriazol-4-yl)methyl]amino]acetic acid
SMILESCC[C@H](C)N(CC(=O)O)Cc1cn(-c2ccccc2)nn1
InChIInChI=1S/C15H20N4O2/c1-3-12(2)18(11-15(20)21)9-13-10-19(17-16-13)14-7-5-4-6-8-14/h4-8,10,12H,3,9,11H2,1-2H3,(H,20,21)/t12-/m0/s1
InChIKeyAMUOAWQTMDVDPV-LBPRGKRZSA-N
MW288.35 g/mol
LogP1.95
Rot. Bonds7

About 2-[[(2S)-butan-2-yl]-[(1-phenyltriazol-4-yl)methyl]amino]acetic acid

2-[[(2S)-butan-2-yl]-[(1-phenyltriazol-4-yl)methyl]amino]acetic acid (PubChem CID 97239690) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[[(2S)-butan-2-yl]-[(1-phenyltriazol-4-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-butan-2-yl]-[(1-phenyltriazol-4-yl)methyl]amino]acetic acid
PubChem CID97239690
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name2-[[(2S)-butan-2-yl]-[(1-phenyltriazol-4-yl)methyl]amino]acetic acid
SMILESCC[C@H](C)N(CC(=O)O)Cc1cn(-c2ccccc2)nn1
InChIInChI=1S/C15H20N4O2/c1-3-12(2)18(11-15(20)21)9-13-10-19(17-16-13)14-7-5-4-6-8-14/h4-8,10,12H,3,9,11H2,1-2H3,(H,20,21)/t12-/m0/s1
InChIKeyAMUOAWQTMDVDPV-LBPRGKRZSA-N
XLogP1.95
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-butan-2-yl]-[(1-phenyltriazol-4-yl)methyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-butan-2-yl]-[(1-phenyltriazol-4-yl)methyl]amino]acetic acid (CID 97239690) is 2-[[(2S)-butan-2-yl]-[(1-phenyltriazol-4-yl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-butan-2-yl]-[(1-phenyltriazol-4-yl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-butan-2-yl]-[(1-phenyltriazol-4-yl)methyl]amino]acetic acid is CC[C@H](C)N(CC(=O)O)Cc1cn(-c2ccccc2)nn1.
What is the InChIKey of 2-[[(2S)-butan-2-yl]-[(1-phenyltriazol-4-yl)methyl]amino]acetic acid?
The InChIKey is AMUOAWQTMDVDPV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-3-12(2)18(11-15(20)21)9-13-10-19(17-16-13)14-7-5-4-6-8-14/h4-8,10,12H,3,9,11H2,1-2H3,(H,20,21)/t12-/m0/s1.
What are the key properties of 2-[[(2S)-butan-2-yl]-[(1-phenyltriazol-4-yl)methyl]amino]acetic acid?
2-[[(2S)-butan-2-yl]-[(1-phenyltriazol-4-yl)methyl]amino]acetic acid has a molecular weight of 288.35 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-butan-2-yl]-[(1-phenyltriazol-4-yl)methyl]amino]acetic acid is sourced from PubChem (CID 97239690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).