methyl (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylpentanoate

C9H15Cl2NO3 — CID 2287365

IUPACmethyl (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)C(Cl)Cl
InChIInChI=1S/C9H15Cl2NO3/c1-5(2)4-6(9(14)15-3)12-8(13)7(10)11/h5-7H,4H2,1-3H3,(H,12,13)/t6-/m1/s1
InChIKeyRXUPHGQTLLVVSW-ZCFIWIBFSA-N
MW256.13 g/mol
LogP1.49
Rot. Bonds5

About methyl (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylpentanoate

methyl (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylpentanoate (PubChem CID 2287365) has the molecular formula C9H15Cl2NO3 and a molecular weight of 256.13 g/mol. Its IUPAC name is methyl (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylpentanoate
PubChem CID2287365
Molecular FormulaC9H15Cl2NO3
Molecular Weight256.13 g/mol
Exact Mass255.04
IUPAC Namemethyl (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)C(Cl)Cl
InChIInChI=1S/C9H15Cl2NO3/c1-5(2)4-6(9(14)15-3)12-8(13)7(10)11/h5-7H,4H2,1-3H3,(H,12,13)/t6-/m1/s1
InChIKeyRXUPHGQTLLVVSW-ZCFIWIBFSA-N
XLogP1.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.13
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-hydroxypropanoylamino)-4-methylpentanoate
CID 85353030
methyl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-4-methylpentanoate
CID 159698118
methyl 2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoate
CID 5159380
methyl (2S)-2-[[(2S)-2-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 139051832
methyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 15598024
methyl (2S)-2-[[(2S)-3-amino-2-hydroxypropanoyl]amino]-4-methylpentanoate
CID 129012241
methyl (2S)-2-(methoxycarbonylamino)-4-methylpentanoate
CID 14036587
methyl 2-[[(2S)-2,4-dimethylpentanoyl]amino]butanoate
CID 170397026
methyl (2S)-2-[(2-chloroacetyl)amino]-4-methylpentanoate
CID 14260838
methyl (2R)-2-(chloroamino)-4-methylpentanoate
CID 59125779
2-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentanoic acid
CID 10390668
methyl (2R)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylpentanoate
CID 170220008

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylpentanoate?
The IUPAC name of methyl (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylpentanoate (CID 2287365) is methyl (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylpentanoate is COC(=O)[C@@H](CC(C)C)NC(=O)C(Cl)Cl.
What is the InChIKey of methyl (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylpentanoate?
The InChIKey is RXUPHGQTLLVVSW-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H15Cl2NO3/c1-5(2)4-6(9(14)15-3)12-8(13)7(10)11/h5-7H,4H2,1-3H3,(H,12,13)/t6-/m1/s1.
What are the key properties of methyl (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylpentanoate?
methyl (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylpentanoate has a molecular weight of 256.13 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylpentanoate is sourced from PubChem (CID 2287365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).