(2S)-2-(dichloroamino)-3-(4-hydroxyphenyl)propanoic acid

C9H9Cl2NO3 — CID 54511156

IUPAC(2S)-2-(dichloroamino)-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(O)cc1)N(Cl)Cl
InChIInChI=1S/C9H9Cl2NO3/c10-12(11)8(9(14)15)5-6-1-3-7(13)4-2-6/h1-4,8,13H,5H2,(H,14,15)/t8-/m0/s1
InChIKeyYJFGLHUQHNHWJO-QMMMGPOBSA-N
MW250.08 g/mol
LogP2.00
Rot. Bonds4

About (2S)-2-(dichloroamino)-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-(dichloroamino)-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 54511156) has the molecular formula C9H9Cl2NO3 and a molecular weight of 250.08 g/mol. Its IUPAC name is (2S)-2-(dichloroamino)-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(dichloroamino)-3-(4-hydroxyphenyl)propanoic acid
PubChem CID54511156
Molecular FormulaC9H9Cl2NO3
Molecular Weight250.08 g/mol
Exact Mass249.00
IUPAC Name(2S)-2-(dichloroamino)-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(O)cc1)N(Cl)Cl
InChIInChI=1S/C9H9Cl2NO3/c10-12(11)8(9(14)15)5-6-1-3-7(13)4-2-6/h1-4,8,13H,5H2,(H,14,15)/t8-/m0/s1
InChIKeyYJFGLHUQHNHWJO-QMMMGPOBSA-N
XLogP2.00
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.08
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(diiodoamino)-3-(4-hydroxyphenyl)propanoic acid;methane
CID 118519695
(2S)-2-[acetyl(amino)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 173270660
2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 174607975
(2S)-2-[acetyl(ethyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54080128
2-[ethoxycarbonyl(methyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 70070432
(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54499711
(2R)-2-[acetyl(chloro)amino]-3-phenylpropanoic acid
CID 142648792
(2S)-2-(2-benzoyl-N-ethenylanilino)-3-(4-hydroxyphenyl)propanoic acid
CID 67543516
(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
(2R)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 7010681

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dichloroamino)-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-(dichloroamino)-3-(4-hydroxyphenyl)propanoic acid (CID 54511156) is (2S)-2-(dichloroamino)-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(dichloroamino)-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(dichloroamino)-3-(4-hydroxyphenyl)propanoic acid is O=C(O)[C@H](Cc1ccc(O)cc1)N(Cl)Cl.
What is the InChIKey of (2S)-2-(dichloroamino)-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is YJFGLHUQHNHWJO-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H9Cl2NO3/c10-12(11)8(9(14)15)5-6-1-3-7(13)4-2-6/h1-4,8,13H,5H2,(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-(dichloroamino)-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-(dichloroamino)-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 250.08 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dichloroamino)-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 54511156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).