2-amino-3-(3,5-diamino-4-hydroxyphenyl)propanoic acid

C9H13N3O3 — CID 57367824

IUPAC2-amino-3-(3,5-diamino-4-hydroxyphenyl)propanoic acid
SMILESNc1cc(CC(N)C(=O)O)cc(N)c1O
InChIInChI=1S/C9H13N3O3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,10-12H2,(H,14,15)
InChIKeyVPNHZIPMNHLIRB-UHFFFAOYSA-N
MW211.22 g/mol
LogP-0.49
Rot. Bonds3

About 2-amino-3-(3,5-diamino-4-hydroxyphenyl)propanoic acid

2-amino-3-(3,5-diamino-4-hydroxyphenyl)propanoic acid (PubChem CID 57367824) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-amino-3-(3,5-diamino-4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(3,5-diamino-4-hydroxyphenyl)propanoic acid
PubChem CID57367824
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name2-amino-3-(3,5-diamino-4-hydroxyphenyl)propanoic acid
SMILESNc1cc(CC(N)C(=O)O)cc(N)c1O
InChIInChI=1S/C9H13N3O3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,10-12H2,(H,14,15)
InChIKeyVPNHZIPMNHLIRB-UHFFFAOYSA-N
XLogP-0.49
TPSA135.59 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;hydrochloride
CID 70213265
2-amino-3-(3-amino-4,5-difluorophenyl)propanoic acid
CID 117115180
(2S)-2-amino-3-(3-amino-4-methylphenyl)propanoic acid
CID 55297813
2-amino-3-(3,4-dihydroxy-5-methylphenyl)propanoic acid
CID 75089325
[5-(2-amino-2-carboxyethyl)-2-hydroxy-3-phosphophenyl]-oxido-oxophosphanium
CID 175570142
2-amino-3-(3,5-dichlorophenyl)propanoic acid;hydrochloride
CID 11380226
2-amino-3-(3-ethyl-5-hydroxyphenyl)propanoic acid
CID 117298569
(2S)-2-amino-3-[3-amino-4-(sulfanylmethyl)phenyl]propanoic acid
CID 88757586
(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
(2S)-2-amino-3-(3-chloro-4-hydroxy-5-propan-2-ylphenyl)propanoic acid
CID 139968561

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3,5-diamino-4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-amino-3-(3,5-diamino-4-hydroxyphenyl)propanoic acid (CID 57367824) is 2-amino-3-(3,5-diamino-4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(3,5-diamino-4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-amino-3-(3,5-diamino-4-hydroxyphenyl)propanoic acid is Nc1cc(CC(N)C(=O)O)cc(N)c1O.
What is the InChIKey of 2-amino-3-(3,5-diamino-4-hydroxyphenyl)propanoic acid?
The InChIKey is VPNHZIPMNHLIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,10-12H2,(H,14,15).
What are the key properties of 2-amino-3-(3,5-diamino-4-hydroxyphenyl)propanoic acid?
2-amino-3-(3,5-diamino-4-hydroxyphenyl)propanoic acid has a molecular weight of 211.22 g/mol, XLogP of -0.49, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3,5-diamino-4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 57367824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).