2-amino-3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)-2-(phosphonoamino)propanoic acid

C18H23N2O9P — CID 67405469

IUPAC2-amino-3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)-2-(phosphonoamino)propanoic acid
SMILESNC(Cc1ccc(O)cc1)C(=O)O.O=C(O)C(Cc1ccc(O)cc1)NP(=O)(O)O
InChIInChI=1S/C9H12NO6P.C9H11NO3/c11-7-3-1-6(2-4-7)5-8(9(12)13)10-17(14,15)16;10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5H2,(H,12,13)(H3,10,14,15,16);1-4,8,11H,5,10H2,(H,12,13)
InChIKeyDNOACHSHYFFHNX-UHFFFAOYSA-N
MW442.36 g/mol
LogP0.42
Rot. Bonds8

About 2-amino-3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)-2-(phosphonoamino)propanoic acid

2-amino-3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)-2-(phosphonoamino)propanoic acid (PubChem CID 67405469) has the molecular formula C18H23N2O9P and a molecular weight of 442.36 g/mol. Its IUPAC name is 2-amino-3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)-2-(phosphonoamino)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)-2-(phosphonoamino)propanoic acid
PubChem CID67405469
Molecular FormulaC18H23N2O9P
Molecular Weight442.36 g/mol
Exact Mass442.11
IUPAC Name2-amino-3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)-2-(phosphonoamino)propanoic acid
SMILESNC(Cc1ccc(O)cc1)C(=O)O.O=C(O)C(Cc1ccc(O)cc1)NP(=O)(O)O
InChIInChI=1S/C9H12NO6P.C9H11NO3/c11-7-3-1-6(2-4-7)5-8(9(12)13)10-17(14,15)16;10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5H2,(H,12,13)(H3,10,14,15,16);1-4,8,11H,5,10H2,(H,12,13)
InChIKeyDNOACHSHYFFHNX-UHFFFAOYSA-N
XLogP0.42
TPSA210.64 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.36
LogP ≤ 50.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)-2-(phosphonoamino)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-aminoacetic acid;(2S)-2-aminopropanoic acid;(2S)-3-(4-hydroxyphenyl)-2-(phosphonoamino)propanoic acid
CID 67878894
(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
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
L-Tyrosine (disodium)
CID 66602062
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfane
CID 161476497
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
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 174670536

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)-2-(phosphonoamino)propanoic acid?
The IUPAC name of 2-amino-3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)-2-(phosphonoamino)propanoic acid (CID 67405469) is 2-amino-3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)-2-(phosphonoamino)propanoic acid.
What is the SMILES notation for 2-amino-3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)-2-(phosphonoamino)propanoic acid?
The canonical SMILES for 2-amino-3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)-2-(phosphonoamino)propanoic acid is NC(Cc1ccc(O)cc1)C(=O)O.O=C(O)C(Cc1ccc(O)cc1)NP(=O)(O)O.
What is the InChIKey of 2-amino-3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)-2-(phosphonoamino)propanoic acid?
The InChIKey is DNOACHSHYFFHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NO6P.C9H11NO3/c11-7-3-1-6(2-4-7)5-8(9(12)13)10-17(14,15)16;10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5H2,(H,12,13)(H3,10,14,15,16);1-4,8,11H,5,10H2,(H,12,13).
What are the key properties of 2-amino-3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)-2-(phosphonoamino)propanoic acid?
2-amino-3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)-2-(phosphonoamino)propanoic acid has a molecular weight of 442.36 g/mol, XLogP of 0.42, 8 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)-2-(phosphonoamino)propanoic acid is sourced from PubChem (CID 67405469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).