(2S)-2-(ditritioamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2-tritiopropanoic acid

C15H15NO4 — CID 91448194

IUPAC(2S)-2-(ditritioamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2-tritiopropanoic acid
SMILES[3H]N([3H])[C@@]([3H])(Cc1ccc(Oc2ccc(O)cc2)cc1)C(=O)O
InChIInChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1/i14T/hT2
InChIKeyKKCIOUWDFWQUBT-ZOQDRGQPSA-N
MW279.31 g/mol
LogP2.14
Rot. Bonds6

About (2S)-2-(ditritioamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2-tritiopropanoic acid

(2S)-2-(ditritioamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2-tritiopropanoic acid (PubChem CID 91448194) has the molecular formula C15H15NO4 and a molecular weight of 279.31 g/mol. Its IUPAC name is (2S)-2-(ditritioamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2-tritiopropanoic acid.

Molecular Properties

Compound Name(2S)-2-(ditritioamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2-tritiopropanoic acid
PubChem CID91448194
Molecular FormulaC15H15NO4
Molecular Weight279.31 g/mol
Exact Mass279.12
IUPAC Name(2S)-2-(ditritioamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2-tritiopropanoic acid
SMILES[3H]N([3H])[C@@]([3H])(Cc1ccc(Oc2ccc(O)cc2)cc1)C(=O)O
InChIInChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1/i14T/hT2
InChIKeyKKCIOUWDFWQUBT-ZOQDRGQPSA-N
XLogP2.14
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-[4-(4-hydroxyphenoxy)phenyl]propanoic acid;trihydroiodide
CID 159230328
(2S)-3-[4-(4-hydroxyphenoxy)phenyl]-2-(iodoamino)propanoic acid
CID 22833547
2-amino-4-[4-(4-hydroxyphenoxy)phenyl]butanoic acid
CID 67114059
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 66692874
disodium;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 170924153
2-amino-3-[4-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid
CID 70292963
methyl (2S)-2-(ethylamino)-3-[4-(4-hydroxyphenoxy)phenyl]propanoate
CID 140972892
(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
L-Tyrosine (disodium)
CID 66602062
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(ditritioamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2-tritiopropanoic acid?
The IUPAC name of (2S)-2-(ditritioamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2-tritiopropanoic acid (CID 91448194) is (2S)-2-(ditritioamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2-tritiopropanoic acid.
What is the SMILES notation for (2S)-2-(ditritioamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2-tritiopropanoic acid?
The canonical SMILES for (2S)-2-(ditritioamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2-tritiopropanoic acid is [3H]N([3H])[C@@]([3H])(Cc1ccc(Oc2ccc(O)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(ditritioamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2-tritiopropanoic acid?
The InChIKey is KKCIOUWDFWQUBT-ZOQDRGQPSA-N. The full InChI is InChI=1S/C15H15NO4/c16-14(15(18)19)9-10-1-5-12(6-2-10)20-13-7-3-11(17)4-8-13/h1-8,14,17H,9,16H2,(H,18,19)/t14-/m0/s1/i14T/hT2.
What are the key properties of (2S)-2-(ditritioamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2-tritiopropanoic acid?
(2S)-2-(ditritioamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2-tritiopropanoic acid has a molecular weight of 279.31 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(ditritioamino)-3-[4-(4-hydroxyphenoxy)phenyl]-2-tritiopropanoic acid is sourced from PubChem (CID 91448194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).