methyl (2S)-2-[chloro-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C9H16ClNO4 — CID 18646054

IUPACmethyl (2S)-2-[chloro-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)N(Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C9H16ClNO4/c1-6(7(12)14-5)11(10)8(13)15-9(2,3)4/h6H,1-5H3/t6-/m0/s1
InChIKeyYJKDBSXWDQPLSC-LURJTMIESA-N
MW237.68 g/mol
LogP1.94
Rot. Bonds2

About methyl (2S)-2-[chloro-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

methyl (2S)-2-[chloro-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 18646054) has the molecular formula C9H16ClNO4 and a molecular weight of 237.68 g/mol. Its IUPAC name is methyl (2S)-2-[chloro-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[chloro-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID18646054
Molecular FormulaC9H16ClNO4
Molecular Weight237.68 g/mol
Exact Mass237.08
IUPAC Namemethyl (2S)-2-[chloro-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)N(Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C9H16ClNO4/c1-6(7(12)14-5)11(10)8(13)15-9(2,3)4/h6H,1-5H3/t6-/m0/s1
InChIKeyYJKDBSXWDQPLSC-LURJTMIESA-N
XLogP1.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.68
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[chloro-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[chloro-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 18646054) is methyl (2S)-2-[chloro-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[chloro-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[chloro-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is COC(=O)[C@H](C)N(Cl)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[chloro-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is YJKDBSXWDQPLSC-LURJTMIESA-N. The full InChI is InChI=1S/C9H16ClNO4/c1-6(7(12)14-5)11(10)8(13)15-9(2,3)4/h6H,1-5H3/t6-/m0/s1.
What are the key properties of methyl (2S)-2-[chloro-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
methyl (2S)-2-[chloro-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 237.68 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[chloro-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 18646054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).