methyl 5-amino-2-(chloromethylamino)pentanoate

C7H15ClN2O2 — CID 18177484

IUPACmethyl 5-amino-2-(chloromethylamino)pentanoate
SMILESCOC(=O)C(CCCN)NCCl
InChIInChI=1S/C7H15ClN2O2/c1-12-7(11)6(10-5-8)3-2-4-9/h6,10H,2-5,9H2,1H3
InChIKeyMZBYFLHWBDKTAM-UHFFFAOYSA-N
MW194.66 g/mol
LogP0.05
Rot. Bonds6

About methyl 5-amino-2-(chloromethylamino)pentanoate

methyl 5-amino-2-(chloromethylamino)pentanoate (PubChem CID 18177484) has the molecular formula C7H15ClN2O2 and a molecular weight of 194.66 g/mol. Its IUPAC name is methyl 5-amino-2-(chloromethylamino)pentanoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(chloromethylamino)pentanoate
PubChem CID18177484
Molecular FormulaC7H15ClN2O2
Molecular Weight194.66 g/mol
Exact Mass194.08
IUPAC Namemethyl 5-amino-2-(chloromethylamino)pentanoate
SMILESCOC(=O)C(CCCN)NCCl
InChIInChI=1S/C7H15ClN2O2/c1-12-7(11)6(10-5-8)3-2-4-9/h6,10H,2-5,9H2,1H3
InChIKeyMZBYFLHWBDKTAM-UHFFFAOYSA-N
XLogP0.05
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.66
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-5-amino-2-methylpentanoate
CID 88555940
methyl (2S)-2-[(5-amino-2-methylpentanoyl)amino]-4-methylpentanoate
CID 104685550
ethane;methyl 2,5-diaminopentanoate
CID 142442335
[(2S)-5-amino-1-methoxy-1-oxopentan-2-yl]-trimethylazanium
CID 87319062
methyl (2S)-6-amino-2-(dimethylcarbamoylamino)hexanoate
CID 56990852
methyl (2S)-6-amino-2-methylhexanoate;methyl (2S)-2-methylheptanoate
CID 161175791
methyl 2-(propylamino)octanoate
CID 60795997
methyl 5-amino-2-(1-aminoethyl)pentanoate
CID 19005199
(2R)-5-amino-2-(ethylamino)pentanoic acid
CID 143752846
methyl 6-amino-2-(but-2-enoylamino)hexanoate
CID 175299025
methyl 2-(but-2-ynylamino)hexanoate
CID 103868535
(3S)-6-amino-3-(methylamino)hexan-2-one
CID 59098893

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(chloromethylamino)pentanoate?
The IUPAC name of methyl 5-amino-2-(chloromethylamino)pentanoate (CID 18177484) is methyl 5-amino-2-(chloromethylamino)pentanoate.
What is the SMILES notation for methyl 5-amino-2-(chloromethylamino)pentanoate?
The canonical SMILES for methyl 5-amino-2-(chloromethylamino)pentanoate is COC(=O)C(CCCN)NCCl.
What is the InChIKey of methyl 5-amino-2-(chloromethylamino)pentanoate?
The InChIKey is MZBYFLHWBDKTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15ClN2O2/c1-12-7(11)6(10-5-8)3-2-4-9/h6,10H,2-5,9H2,1H3.
What are the key properties of methyl 5-amino-2-(chloromethylamino)pentanoate?
methyl 5-amino-2-(chloromethylamino)pentanoate has a molecular weight of 194.66 g/mol, XLogP of 0.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(chloromethylamino)pentanoate is sourced from PubChem (CID 18177484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).