2-amino-3-[4-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid

C18H20N2O5 — CID 70292963

IUPAC2-amino-3-[4-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid
SMILESNC(Cc1ccc(OC(=O)[C@H](N)Cc2ccc(O)cc2)cc1)C(=O)O
InChIInChI=1S/C18H20N2O5/c19-15(17(22)23)9-12-3-7-14(8-4-12)25-18(24)16(20)10-11-1-5-13(21)6-2-11/h1-8,15-16,21H,9-10,19-20H2,(H,22,23)/t15?,16-/m1/s1
InChIKeyOUTFKSHSUPFSIY-OEMAIJDKSA-N
MW344.37 g/mol
LogP0.82
Rot. Bonds7

About 2-amino-3-[4-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid

2-amino-3-[4-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid (PubChem CID 70292963) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-amino-3-[4-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid
PubChem CID70292963
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name2-amino-3-[4-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid
SMILESNC(Cc1ccc(OC(=O)[C@H](N)Cc2ccc(O)cc2)cc1)C(=O)O
InChIInChI=1S/C18H20N2O5/c19-15(17(22)23)9-12-3-7-14(8-4-12)25-18(24)16(20)10-11-1-5-13(21)6-2-11/h1-8,15-16,21H,9-10,19-20H2,(H,22,23)/t15?,16-/m1/s1
InChIKeyOUTFKSHSUPFSIY-OEMAIJDKSA-N
XLogP0.82
TPSA135.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(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-(4-hydroxyphenoxy)phenyl]propanoic acid;trihydroiodide
CID 159230328
(2S)-3-[4-[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]-2-aminopropanoic acid
CID 118235883
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfane
CID 161476497
L-Tyrosine (disodium)
CID 66602062
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 66692874
2-amino-3-(4-hydroxyphenyl)propanoic acid;urea
CID 18402054
disodium;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 170924153

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid (CID 70292963) is 2-amino-3-[4-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid is NC(Cc1ccc(OC(=O)[C@H](N)Cc2ccc(O)cc2)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-[4-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid?
The InChIKey is OUTFKSHSUPFSIY-OEMAIJDKSA-N. The full InChI is InChI=1S/C18H20N2O5/c19-15(17(22)23)9-12-3-7-14(8-4-12)25-18(24)16(20)10-11-1-5-13(21)6-2-11/h1-8,15-16,21H,9-10,19-20H2,(H,22,23)/t15?,16-/m1/s1.
What are the key properties of 2-amino-3-[4-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid?
2-amino-3-[4-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid has a molecular weight of 344.37 g/mol, XLogP of 0.82, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]oxyphenyl]propanoic acid is sourced from PubChem (CID 70292963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).