(2S)-2-amino-3-[3-(dihydroxyamino)-4-hydroxyphenyl]propanoic acid

C9H12N2O5 — CID 163139270

IUPAC(2S)-2-amino-3-[3-(dihydroxyamino)-4-hydroxyphenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(O)c(N(O)O)c1)C(=O)O
InChIInChI=1S/C9H12N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12,15-16H,3,10H2,(H,13,14)/t6-/m0/s1
InChIKeyJDTQNZBGXKTVGW-LURJTMIESA-N
MW228.20 g/mol
LogP-0.07
Rot. Bonds4

About (2S)-2-amino-3-[3-(dihydroxyamino)-4-hydroxyphenyl]propanoic acid

(2S)-2-amino-3-[3-(dihydroxyamino)-4-hydroxyphenyl]propanoic acid (PubChem CID 163139270) has the molecular formula C9H12N2O5 and a molecular weight of 228.20 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-(dihydroxyamino)-4-hydroxyphenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3-(dihydroxyamino)-4-hydroxyphenyl]propanoic acid
PubChem CID163139270
Molecular FormulaC9H12N2O5
Molecular Weight228.20 g/mol
Exact Mass228.07
IUPAC Name(2S)-2-amino-3-[3-(dihydroxyamino)-4-hydroxyphenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(O)c(N(O)O)c1)C(=O)O
InChIInChI=1S/C9H12N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12,15-16H,3,10H2,(H,13,14)/t6-/m0/s1
InChIKeyJDTQNZBGXKTVGW-LURJTMIESA-N
XLogP-0.07
TPSA127.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-0.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
CID 175932180
CID 175932180
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
(2S)-2-amino-3-(3-amino-4-hydroxyphenyl)propanoic acid;hydrochloride
CID 70213265
(2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoic acid
CID 10081872
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;phosphoric acid
CID 89154660
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-methylprop-2-enoic acid
CID 175952352
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;propane-1,2,3-triol
CID 174893743
2-amino-3-[3-(2-fluoroethyl)-4-hydroxyphenyl]propanoic acid
CID 90660840
2-amino-3-[3,4-bis(carboxymethyl)phenyl]propanoic acid;hydrochloride
CID 138399318

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3-(dihydroxyamino)-4-hydroxyphenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[3-(dihydroxyamino)-4-hydroxyphenyl]propanoic acid (CID 163139270) is (2S)-2-amino-3-[3-(dihydroxyamino)-4-hydroxyphenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3-(dihydroxyamino)-4-hydroxyphenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3-(dihydroxyamino)-4-hydroxyphenyl]propanoic acid is N[C@@H](Cc1ccc(O)c(N(O)O)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3-(dihydroxyamino)-4-hydroxyphenyl]propanoic acid?
The InChIKey is JDTQNZBGXKTVGW-LURJTMIESA-N. The full InChI is InChI=1S/C9H12N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12,15-16H,3,10H2,(H,13,14)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3-(dihydroxyamino)-4-hydroxyphenyl]propanoic acid?
(2S)-2-amino-3-[3-(dihydroxyamino)-4-hydroxyphenyl]propanoic acid has a molecular weight of 228.20 g/mol, XLogP of -0.07, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3-(dihydroxyamino)-4-hydroxyphenyl]propanoic acid is sourced from PubChem (CID 163139270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).