(2R)-2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid

C11H12ClNO4 — CID 25021406

IUPAC(2R)-2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(CCl)N[C@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C11H12ClNO4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6H2,(H,13,15)(H,16,17)/t9-/m1/s1
InChIKeyGDOGSOZOUAVIFX-SECBINFHSA-N
MW257.67 g/mol
LogP0.74
Rot. Bonds5

About (2R)-2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid

(2R)-2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 25021406) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is (2R)-2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID25021406
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name(2R)-2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESO=C(CCl)N[C@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C11H12ClNO4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6H2,(H,13,15)(H,16,17)/t9-/m1/s1
InChIKeyGDOGSOZOUAVIFX-SECBINFHSA-N
XLogP0.74
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-oxobutanoic acid
CID 95290073
2-(3-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoic acid;hydrochloride
CID 139026475
(2R)-3-(4-hydroxyphenyl)-2-(3,3,3-trifluoropropanoylamino)propanoic acid
CID 30047489
(2R)-3-(4-hydroxyphenyl)-2-[[2-(propan-2-ylamino)acetyl]amino]propanoic acid
CID 103870731
(2R)-3-(4-hydroxyphenyl)-2-(4-methylpentanoylamino)propanoic acid
CID 28777757
(2S)-3-(4-hydroxyphenyl)-2-[3-(propan-2-ylamino)propanoylamino]propanoic acid
CID 61162507
(2S)-2-[[2-[(4-hydroxybenzoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 54193828
2-[[2-(3,5-dimethylphenyl)acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 77250264
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid
CID 104904497
(2S)-3-(4-hydroxyphenyl)-2-[(2-propan-2-yloxyacetyl)amino]propanoic acid
CID 103940319
(2S)-3-(4-hydroxyphenyl)-2-(3-methylsulfonylpropanoylamino)propanoic acid
CID 61152123

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2R)-2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid (CID 25021406) is (2R)-2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2R)-2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid is O=C(CCl)N[C@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is GDOGSOZOUAVIFX-SECBINFHSA-N. The full InChI is InChI=1S/C11H12ClNO4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6H2,(H,13,15)(H,16,17)/t9-/m1/s1.
What are the key properties of (2R)-2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
(2R)-2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 257.67 g/mol, XLogP of 0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 25021406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).