methyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate

C6H10ClNO4 — CID 43311461

IUPACmethyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)CCl
InChIInChI=1S/C6H10ClNO4/c1-12-6(11)4(3-9)8-5(10)2-7/h4,9H,2-3H2,1H3,(H,8,10)
InChIKeySDIQFJSMWGNNKI-UHFFFAOYSA-N
MW195.60 g/mol
LogP-1.12
Rot. Bonds4

About methyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate

methyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate (PubChem CID 43311461) has the molecular formula C6H10ClNO4 and a molecular weight of 195.60 g/mol. Its IUPAC name is methyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate
PubChem CID43311461
Molecular FormulaC6H10ClNO4
Molecular Weight195.60 g/mol
Exact Mass195.03
IUPAC Namemethyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)CCl
InChIInChI=1S/C6H10ClNO4/c1-12-6(11)4(3-9)8-5(10)2-7/h4,9H,2-3H2,1H3,(H,8,10)
InChIKeySDIQFJSMWGNNKI-UHFFFAOYSA-N
XLogP-1.12
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.60
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate
CID 174668046
methyl (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoate
CID 14260838
methyl (2R)-3-hydroxy-2-[[5-[[(2R)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-5-oxopentanoyl]amino]propanoate
CID 90449496
methyl 2-(carbamoylamino)-3-hydroxypropanoate
CID 43311462
methyl 3-hydroxy-2-[[2-(2-methoxyethoxy)acetyl]amino]propanoate
CID 43422807
methyl 3-hydroxy-2-[(3-methoxy-3-methylbutanoyl)amino]propanoate
CID 103021727
methyl 3-hydroxy-2-[(2-propoxyacetyl)amino]propanoate
CID 104701957
methyl 3-hydroxy-2-(3-methylsulfonylpropanoylamino)propanoate
CID 43623416
methyl (2S)-3-hydroxy-2-(iodoamino)propanoate
CID 147455572
methyl (2S)-2-[(2-chloroacetyl)amino]-3-(4-fluorophenyl)propanoate
CID 166407659
methyl 3-hydroxy-2-[[2-(2,2,2-trifluoroethoxy)acetyl]amino]propanoate
CID 103940728
methyl 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-3-hydroxypropanoate
CID 43405682

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate (CID 43311461) is methyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate is COC(=O)C(CO)NC(=O)CCl.
What is the InChIKey of methyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate?
The InChIKey is SDIQFJSMWGNNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClNO4/c1-12-6(11)4(3-9)8-5(10)2-7/h4,9H,2-3H2,1H3,(H,8,10).
What are the key properties of methyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate?
methyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate has a molecular weight of 195.60 g/mol, XLogP of -1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloroacetyl)amino]-3-hydroxypropanoate is sourced from PubChem (CID 43311461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).