(2S)-2-amino-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoic acid

C11H14N6O2 — CID 15226977

IUPAC(2S)-2-amino-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoic acid
SMILESNc1nc(Nc2ccc(C[C@H](N)C(=O)O)cc2)n[nH]1
InChIInChI=1S/C11H14N6O2/c12-8(9(18)19)5-6-1-3-7(4-2-6)14-11-15-10(13)16-17-11/h1-4,8H,5,12H2,(H,18,19)(H4,13,14,15,16,17)/t8-/m0/s1
InChIKeyPJCBYMREFYGWDN-QMMMGPOBSA-N
MW262.27 g/mol
LogP0.08
Rot. Bonds5

About (2S)-2-amino-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoic acid

(2S)-2-amino-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoic acid (PubChem CID 15226977) has the molecular formula C11H14N6O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoic acid
PubChem CID15226977
Molecular FormulaC11H14N6O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Name(2S)-2-amino-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoic acid
SMILESNc1nc(Nc2ccc(C[C@H](N)C(=O)O)cc2)n[nH]1
InChIInChI=1S/C11H14N6O2/c12-8(9(18)19)5-6-1-3-7(4-2-6)14-11-15-10(13)16-17-11/h1-4,8H,5,12H2,(H,18,19)(H4,13,14,15,16,17)/t8-/m0/s1
InChIKeyPJCBYMREFYGWDN-QMMMGPOBSA-N
XLogP0.08
TPSA142.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoic acid with MolForge

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Related Compounds

3-N-(4-fluorophenyl)-1H-1,2,4-triazole-3,5-diamine
CID 66490179
(2S)-2-amino-3-[4-(benzylamino)phenyl]propanoic acid
CID 59773787
3-[4-[[3-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid
CID 20667005
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312
2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788
(2S)-2-amino-3-(4-ethylphenyl)propanoic acid
CID 13406785
(2S)-2-amino-3-[4-[[(5-amino-1H-1,2,4-triazol-3-yl)amino]methyl]phenyl]propanal
CID 22853448
(2S)-2-amino-3-[4-(hydroxycarbamoylamino)phenyl]propanoic acid
CID 87167092
2-amino-3-[4-(ethylamino)phenyl]propanoic acid;dihydrochloride
CID 22603322
(2S)-2-amino-3-[4-(phenylcarbamoylamino)phenyl]propanoic acid
CID 130323270
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoic acid (CID 15226977) is (2S)-2-amino-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoic acid is Nc1nc(Nc2ccc(C[C@H](N)C(=O)O)cc2)n[nH]1.
What is the InChIKey of (2S)-2-amino-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoic acid?
The InChIKey is PJCBYMREFYGWDN-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14N6O2/c12-8(9(18)19)5-6-1-3-7(4-2-6)14-11-15-10(13)16-17-11/h1-4,8H,5,12H2,(H,18,19)(H4,13,14,15,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoic acid has a molecular weight of 262.27 g/mol, XLogP of 0.08, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]phenyl]propanoic acid is sourced from PubChem (CID 15226977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).