(2R)-2-amino-3-[3-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid

C10H13N3O3 — CID 173140434

IUPAC(2R)-2-amino-3-[3-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid
SMILESNC(=NO)c1cccc(C[C@@H](N)C(=O)O)c1
InChIInChI=1S/C10H13N3O3/c11-8(10(14)15)5-6-2-1-3-7(4-6)9(12)13-16/h1-4,8,16H,5,11H2,(H2,12,13)(H,14,15)/t8-/m1/s1
InChIKeyQDTWPUMDDXFCHL-MRVPVSSYSA-N
MW223.23 g/mol
LogP-0.26
Rot. Bonds4

About (2R)-2-amino-3-[3-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid

(2R)-2-amino-3-[3-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid (PubChem CID 173140434) has the molecular formula C10H13N3O3 and a molecular weight of 223.23 g/mol. Its IUPAC name is (2R)-2-amino-3-[3-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[3-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid
PubChem CID173140434
Molecular FormulaC10H13N3O3
Molecular Weight223.23 g/mol
Exact Mass223.10
IUPAC Name(2R)-2-amino-3-[3-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid
SMILESNC(=NO)c1cccc(C[C@@H](N)C(=O)O)c1
InChIInChI=1S/C10H13N3O3/c11-8(10(14)15)5-6-2-1-3-7(4-6)9(12)13-16/h1-4,8,16H,5,11H2,(H2,12,13)(H,14,15)/t8-/m1/s1
InChIKeyQDTWPUMDDXFCHL-MRVPVSSYSA-N
XLogP-0.26
TPSA121.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-(3-acetylphenyl)-2-aminopropanoic acid
CID 150517437
2-amino-3-[3-(2-hydroxyacetyl)phenyl]propanoic acid
CID 175398480
2-[3-(N'-hydroxycarbamimidoyl)phenyl]acetic acid
CID 90990640
3-[3-(2-amino-2-carboxyethyl)phenyl]benzoic acid
CID 45101472
(2S)-2-amino-3-[3-(hydroxymethyl)phenyl]propanoic acid
CID 67059715
2-amino-3-phenylpropanoic acid;nitrous acid
CID 54766273
(2S)-2-amino-3-[3-(tert-butylcarbamoyl)phenyl]propanoic acid
CID 139521017
(2R)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride
CID 168719794
(2S)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride
CID 118989386
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[3-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[3-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid (CID 173140434) is (2R)-2-amino-3-[3-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[3-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[3-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid is NC(=NO)c1cccc(C[C@@H](N)C(=O)O)c1.
What is the InChIKey of (2R)-2-amino-3-[3-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid?
The InChIKey is QDTWPUMDDXFCHL-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H13N3O3/c11-8(10(14)15)5-6-2-1-3-7(4-6)9(12)13-16/h1-4,8,16H,5,11H2,(H2,12,13)(H,14,15)/t8-/m1/s1.
What are the key properties of (2R)-2-amino-3-[3-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid?
(2R)-2-amino-3-[3-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid has a molecular weight of 223.23 g/mol, XLogP of -0.26, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[3-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid is sourced from PubChem (CID 173140434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).