(3S)-3-[5-(aminomethyl)triazol-1-yl]-4-(4-hydroxyphenyl)butanoic acid

C13H16N4O3 — CID 174220840

IUPAC(3S)-3-[5-(aminomethyl)triazol-1-yl]-4-(4-hydroxyphenyl)butanoic acid
SMILESNCc1cnnn1[C@H](CC(=O)O)Cc1ccc(O)cc1
InChIInChI=1S/C13H16N4O3/c14-7-11-8-15-16-17(11)10(6-13(19)20)5-9-1-3-12(18)4-2-9/h1-4,8,10,18H,5-7,14H2,(H,19,20)/t10-/m0/s1
InChIKeyNSJOBBBPDNPJTM-JTQLQIEISA-N
MW276.30 g/mol
LogP0.70
Rot. Bonds6

About (3S)-3-[5-(aminomethyl)triazol-1-yl]-4-(4-hydroxyphenyl)butanoic acid

(3S)-3-[5-(aminomethyl)triazol-1-yl]-4-(4-hydroxyphenyl)butanoic acid (PubChem CID 174220840) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is (3S)-3-[5-(aminomethyl)triazol-1-yl]-4-(4-hydroxyphenyl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-[5-(aminomethyl)triazol-1-yl]-4-(4-hydroxyphenyl)butanoic acid
PubChem CID174220840
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name(3S)-3-[5-(aminomethyl)triazol-1-yl]-4-(4-hydroxyphenyl)butanoic acid
SMILESNCc1cnnn1[C@H](CC(=O)O)Cc1ccc(O)cc1
InChIInChI=1S/C13H16N4O3/c14-7-11-8-15-16-17(11)10(6-13(19)20)5-9-1-3-12(18)4-2-9/h1-4,8,10,18H,5-7,14H2,(H,19,20)/t10-/m0/s1
InChIKeyNSJOBBBPDNPJTM-JTQLQIEISA-N
XLogP0.70
TPSA114.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-hydroxyphenyl)-3-methylbutanoic acid
CID 23378394
1-[(2R)-4-(hydroxyamino)-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]-5-[[(5-phenylthiophen-2-yl)-sulfinatoamino]methyl]triazole
CID 175485877
(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid
CID 57368433
4-(2-methylpropyl)phenol;propanoic acid
CID 174874916
4-(4-hydroxyphenyl)-3-phenylbutanoic acid
CID 18772164
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
2-aminoacetic acid;2-amino-3-hydroxybutanoic acid;2-amino-3-(4-hydroxyphenyl)propanoic acid
CID 77213477
4-(4-hydroxyphenyl)-3-pyridin-3-ylbutanoic acid
CID 22496064
(2R)-2-(aminomethyl)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 170897457
[(2S)-1-(4-hydroxyphenyl)propan-2-yl]carbamic acid
CID 124508416

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-(aminomethyl)triazol-1-yl]-4-(4-hydroxyphenyl)butanoic acid?
The IUPAC name of (3S)-3-[5-(aminomethyl)triazol-1-yl]-4-(4-hydroxyphenyl)butanoic acid (CID 174220840) is (3S)-3-[5-(aminomethyl)triazol-1-yl]-4-(4-hydroxyphenyl)butanoic acid.
What is the SMILES notation for (3S)-3-[5-(aminomethyl)triazol-1-yl]-4-(4-hydroxyphenyl)butanoic acid?
The canonical SMILES for (3S)-3-[5-(aminomethyl)triazol-1-yl]-4-(4-hydroxyphenyl)butanoic acid is NCc1cnnn1[C@H](CC(=O)O)Cc1ccc(O)cc1.
What is the InChIKey of (3S)-3-[5-(aminomethyl)triazol-1-yl]-4-(4-hydroxyphenyl)butanoic acid?
The InChIKey is NSJOBBBPDNPJTM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N4O3/c14-7-11-8-15-16-17(11)10(6-13(19)20)5-9-1-3-12(18)4-2-9/h1-4,8,10,18H,5-7,14H2,(H,19,20)/t10-/m0/s1.
What are the key properties of (3S)-3-[5-(aminomethyl)triazol-1-yl]-4-(4-hydroxyphenyl)butanoic acid?
(3S)-3-[5-(aminomethyl)triazol-1-yl]-4-(4-hydroxyphenyl)butanoic acid has a molecular weight of 276.30 g/mol, XLogP of 0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-(aminomethyl)triazol-1-yl]-4-(4-hydroxyphenyl)butanoic acid is sourced from PubChem (CID 174220840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).