(2R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxypropanoic acid

C5H7Cl2NO4 — CID 44630224

IUPAC(2R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxypropanoic acid
SMILESO=C(N[C@H](CO)C(=O)O)C(Cl)Cl
InChIInChI=1S/C5H7Cl2NO4/c6-3(7)4(10)8-2(1-9)5(11)12/h2-3,9H,1H2,(H,8,10)(H,11,12)/t2-/m1/s1
InChIKeyPOBGWTZPKSVJFM-UWTATZPHSA-N
MW216.02 g/mol
LogP-0.65
Rot. Bonds4

About (2R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxypropanoic acid

(2R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxypropanoic acid (PubChem CID 44630224) has the molecular formula C5H7Cl2NO4 and a molecular weight of 216.02 g/mol. Its IUPAC name is (2R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxypropanoic acid
PubChem CID44630224
Molecular FormulaC5H7Cl2NO4
Molecular Weight216.02 g/mol
Exact Mass214.98
IUPAC Name(2R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxypropanoic acid
SMILESO=C(N[C@H](CO)C(=O)O)C(Cl)Cl
InChIInChI=1S/C5H7Cl2NO4/c6-3(7)4(10)8-2(1-9)5(11)12/h2-3,9H,1H2,(H,8,10)(H,11,12)/t2-/m1/s1
InChIKeyPOBGWTZPKSVJFM-UWTATZPHSA-N
XLogP-0.65
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.02
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(2,2-dihydroxyacetyl)amino]-3-hydroxypropanoic acid
CID 175753352
(3S)-3-amino-4-[(1-carboxy-2-hydroxyethyl)amino]-4-oxobutanoic acid
CID 22823992
3-hydroxy-2-(phosphanylcarbonylamino)propanoic acid
CID 178076766
(2R)-2-[[(2S)-2-aminobutanoyl]amino]-3-hydroxypropanoic acid
CID 80750694
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 145434364
2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 18221139
(2S)-2-[[(2R)-2-(deuterioamino)-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 141123812
(2S)-3-hydroxy-2-(2-methylpentanoylamino)propanoic acid
CID 61151739
(2S)-2-(2-acetamidopropanoylamino)-3-hydroxypropanoic acid
CID 61153507
3-hydroxy-2-(propanoylamino)propanoic acid
CID 11845678
2-acetamido-3-hydroxypropanoic acid;sulfane
CID 175323357
(2R)-2-[(2,2-dichloroacetyl)amino]-4-methylsulfanylbutanoic acid
CID 98566367

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxypropanoic acid?
The IUPAC name of (2R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxypropanoic acid (CID 44630224) is (2R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxypropanoic acid is O=C(N[C@H](CO)C(=O)O)C(Cl)Cl.
What is the InChIKey of (2R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxypropanoic acid?
The InChIKey is POBGWTZPKSVJFM-UWTATZPHSA-N. The full InChI is InChI=1S/C5H7Cl2NO4/c6-3(7)4(10)8-2(1-9)5(11)12/h2-3,9H,1H2,(H,8,10)(H,11,12)/t2-/m1/s1.
What are the key properties of (2R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxypropanoic acid?
(2R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxypropanoic acid has a molecular weight of 216.02 g/mol, XLogP of -0.65, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 44630224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).