(2S)-2-[N-(azet-2-yl)anilino]-3-(4-hydroxyphenyl)propanoic acid

C18H16N2O3 — CID 118597344

IUPAC(2S)-2-[N-(azet-2-yl)anilino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(O)cc1)N(C1=NC=C1)c1ccccc1
InChIInChI=1S/C18H16N2O3/c21-15-8-6-13(7-9-15)12-16(18(22)23)20(17-10-11-19-17)14-4-2-1-3-5-14/h1-11,16,21H,12H2,(H,22,23)/t16-/m0/s1
InChIKeyPRUIZUUNPHKVDZ-INIZCTEOSA-N
MW308.34 g/mol
LogP2.82
Rot. Bonds5

About (2S)-2-[N-(azet-2-yl)anilino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[N-(azet-2-yl)anilino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 118597344) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (2S)-2-[N-(azet-2-yl)anilino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[N-(azet-2-yl)anilino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID118597344
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(2S)-2-[N-(azet-2-yl)anilino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(O)cc1)N(C1=NC=C1)c1ccccc1
InChIInChI=1S/C18H16N2O3/c21-15-8-6-13(7-9-15)12-16(18(22)23)20(17-10-11-19-17)14-4-2-1-3-5-14/h1-11,16,21H,12H2,(H,22,23)/t16-/m0/s1
InChIKeyPRUIZUUNPHKVDZ-INIZCTEOSA-N
XLogP2.82
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[N-(azet-2-yl)anilino]-3-(4-hydroxyphenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[N-(azet-2-yl)-4-hydroxyanilino]-3-phenylpropanoic acid
CID 118597342
2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 174607975
(2S)-2-(dichloroamino)-3-(4-hydroxyphenyl)propanoic acid
CID 54511156
(2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid;methane
CID 118519695
(2S)-2-(N-carboxyanilino)-3-phenylpropanoic acid
CID 151199694
sodium 3-(4-hydroxyphenyl)-2-phenylpropanoic acid
CID 54612500
2-(dihydroxyamino)-3-phenylpropanoic acid
CID 22141935
(2S)-2-[acetyl(amino)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 173270660
(2S)-2-[acetyl(ethyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54080128
2-[ethoxycarbonyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 70070432
CID 160513351
CID 160513351
(2S)-2-[bis(methylamino)amino]-3-phenylpropanoic acid
CID 156761837

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[N-(azet-2-yl)anilino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[N-(azet-2-yl)anilino]-3-(4-hydroxyphenyl)propanoic acid (CID 118597344) is (2S)-2-[N-(azet-2-yl)anilino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[N-(azet-2-yl)anilino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[N-(azet-2-yl)anilino]-3-(4-hydroxyphenyl)propanoic acid is O=C(O)[C@H](Cc1ccc(O)cc1)N(C1=NC=C1)c1ccccc1.
What is the InChIKey of (2S)-2-[N-(azet-2-yl)anilino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is PRUIZUUNPHKVDZ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16N2O3/c21-15-8-6-13(7-9-15)12-16(18(22)23)20(17-10-11-19-17)14-4-2-1-3-5-14/h1-11,16,21H,12H2,(H,22,23)/t16-/m0/s1.
What are the key properties of (2S)-2-[N-(azet-2-yl)anilino]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[N-(azet-2-yl)anilino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 308.34 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[N-(azet-2-yl)anilino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 118597344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).