methyl (2S)-2-amino-6-[(2,2-dichloroacetyl)amino]hexanoate

C9H16Cl2N2O3 — CID 132968892

IUPACmethyl (2S)-2-amino-6-[(2,2-dichloroacetyl)amino]hexanoate
SMILESCOC(=O)[C@@H](N)CCCCNC(=O)C(Cl)Cl
InChIInChI=1S/C9H16Cl2N2O3/c1-16-9(15)6(12)4-2-3-5-13-8(14)7(10)11/h6-7H,2-5,12H2,1H3,(H,13,14)/t6-/m0/s1
InChIKeyASCPMSDRSRREPZ-LURJTMIESA-N
MW271.14 g/mol
LogP0.58
Rot. Bonds7

About methyl (2S)-2-amino-6-[(2,2-dichloroacetyl)amino]hexanoate

methyl (2S)-2-amino-6-[(2,2-dichloroacetyl)amino]hexanoate (PubChem CID 132968892) has the molecular formula C9H16Cl2N2O3 and a molecular weight of 271.14 g/mol. Its IUPAC name is methyl (2S)-2-amino-6-[(2,2-dichloroacetyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-6-[(2,2-dichloroacetyl)amino]hexanoate
PubChem CID132968892
Molecular FormulaC9H16Cl2N2O3
Molecular Weight271.14 g/mol
Exact Mass270.05
IUPAC Namemethyl (2S)-2-amino-6-[(2,2-dichloroacetyl)amino]hexanoate
SMILESCOC(=O)[C@@H](N)CCCCNC(=O)C(Cl)Cl
InChIInChI=1S/C9H16Cl2N2O3/c1-16-9(15)6(12)4-2-3-5-13-8(14)7(10)11/h6-7H,2-5,12H2,1H3,(H,13,14)/t6-/m0/s1
InChIKeyASCPMSDRSRREPZ-LURJTMIESA-N
XLogP0.58
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-amino-6-(carbamothioylamino)hexanoate
CID 10420982
methyl 2-chloro-6-(methoxycarbonylamino)hexanoate
CID 131859175
methyl (2R)-2-amino-6-hydroxyhexanoate
CID 129365766
methyl (2S)-2-amino-6-[(2-azidoacetyl)amino]hexanoate
CID 118655343
methyl (2S)-2-aminotridecanoate
CID 88583666
methyl 2-aminononadecanoate
CID 140839745
methyl 2-aminoheptadecanoate
CID 140839752
2,2-dichloro-N-(3-methoxypropyl)acetamide
CID 3598343
methyl (2S)-2-aminohexanoate
CID 7018840
methyl 2-amino-6-[(3-oxocyclobutanecarbonyl)amino]hexanoate
CID 67365579
methyl (2S)-2-amino-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate;hydrochloride
CID 46243155
2-amino-6-(methoxycarbonylamino)hexanoic acid
CID 10899722

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-6-[(2,2-dichloroacetyl)amino]hexanoate?
The IUPAC name of methyl (2S)-2-amino-6-[(2,2-dichloroacetyl)amino]hexanoate (CID 132968892) is methyl (2S)-2-amino-6-[(2,2-dichloroacetyl)amino]hexanoate.
What is the SMILES notation for methyl (2S)-2-amino-6-[(2,2-dichloroacetyl)amino]hexanoate?
The canonical SMILES for methyl (2S)-2-amino-6-[(2,2-dichloroacetyl)amino]hexanoate is COC(=O)[C@@H](N)CCCCNC(=O)C(Cl)Cl.
What is the InChIKey of methyl (2S)-2-amino-6-[(2,2-dichloroacetyl)amino]hexanoate?
The InChIKey is ASCPMSDRSRREPZ-LURJTMIESA-N. The full InChI is InChI=1S/C9H16Cl2N2O3/c1-16-9(15)6(12)4-2-3-5-13-8(14)7(10)11/h6-7H,2-5,12H2,1H3,(H,13,14)/t6-/m0/s1.
What are the key properties of methyl (2S)-2-amino-6-[(2,2-dichloroacetyl)amino]hexanoate?
methyl (2S)-2-amino-6-[(2,2-dichloroacetyl)amino]hexanoate has a molecular weight of 271.14 g/mol, XLogP of 0.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-6-[(2,2-dichloroacetyl)amino]hexanoate is sourced from PubChem (CID 132968892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).