methyl (2S)-2-[(2-chloroacetyl)amino]propanoate

C6H10ClNO3 — CID 14260836

IUPACmethyl (2S)-2-[(2-chloroacetyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CCl
InChIInChI=1S/C6H10ClNO3/c1-4(6(10)11-2)8-5(9)3-7/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1
InChIKeyJWNMQNKURMACSS-BYPYZUCNSA-N
MW179.60 g/mol
LogP-0.10
Rot. Bonds3

About methyl (2S)-2-[(2-chloroacetyl)amino]propanoate

methyl (2S)-2-[(2-chloroacetyl)amino]propanoate (PubChem CID 14260836) has the molecular formula C6H10ClNO3 and a molecular weight of 179.60 g/mol. Its IUPAC name is methyl (2S)-2-[(2-chloroacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-chloroacetyl)amino]propanoate
PubChem CID14260836
Molecular FormulaC6H10ClNO3
Molecular Weight179.60 g/mol
Exact Mass179.03
IUPAC Namemethyl (2S)-2-[(2-chloroacetyl)amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CCl
InChIInChI=1S/C6H10ClNO3/c1-4(6(10)11-2)8-5(9)3-7/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1
InChIKeyJWNMQNKURMACSS-BYPYZUCNSA-N
XLogP-0.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.60
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-chloroacetyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-[(2-chloroacetyl)amino]propanoate (CID 14260836) is methyl (2S)-2-[(2-chloroacetyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-chloroacetyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-[(2-chloroacetyl)amino]propanoate is COC(=O)[C@H](C)NC(=O)CCl.
What is the InChIKey of methyl (2S)-2-[(2-chloroacetyl)amino]propanoate?
The InChIKey is JWNMQNKURMACSS-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H10ClNO3/c1-4(6(10)11-2)8-5(9)3-7/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-chloroacetyl)amino]propanoate?
methyl (2S)-2-[(2-chloroacetyl)amino]propanoate has a molecular weight of 179.60 g/mol, XLogP of -0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-chloroacetyl)amino]propanoate is sourced from PubChem (CID 14260836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).