methyl 2-chloro-3-(decanoylamino)propanoate

C14H26ClNO3 — CID 103492807

IUPACmethyl 2-chloro-3-(decanoylamino)propanoate
SMILESCCCCCCCCCC(=O)NCC(Cl)C(=O)OC
InChIInChI=1S/C14H26ClNO3/c1-3-4-5-6-7-8-9-10-13(17)16-11-12(15)14(18)19-2/h12H,3-11H2,1-2H3,(H,16,17)
InChIKeyUCFDLKSNMCDMTN-UHFFFAOYSA-N
MW291.82 g/mol
LogP3.02
Rot. Bonds11

About methyl 2-chloro-3-(decanoylamino)propanoate

methyl 2-chloro-3-(decanoylamino)propanoate (PubChem CID 103492807) has the molecular formula C14H26ClNO3 and a molecular weight of 291.82 g/mol. Its IUPAC name is methyl 2-chloro-3-(decanoylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-(decanoylamino)propanoate
PubChem CID103492807
Molecular FormulaC14H26ClNO3
Molecular Weight291.82 g/mol
Exact Mass291.16
IUPAC Namemethyl 2-chloro-3-(decanoylamino)propanoate
SMILESCCCCCCCCCC(=O)NCC(Cl)C(=O)OC
InChIInChI=1S/C14H26ClNO3/c1-3-4-5-6-7-8-9-10-13(17)16-11-12(15)14(18)19-2/h12H,3-11H2,1-2H3,(H,16,17)
InChIKeyUCFDLKSNMCDMTN-UHFFFAOYSA-N
XLogP3.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.82
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(decanoylamino)-2-hydroxypropanoate
CID 103957869
methyl 2-chloro-3-(nonylamino)propanoate
CID 103491742
N-(2-chloro-3-methylbutyl)heptanamide
CID 114754075
N-(2-aminopropyl)octadecanamide
CID 86003506
N-[3-(hexadecanoylamino)-2-methylpropyl]hexadecanamide
CID 130353709
N-ethylhexadecanamide
CID 18377756
N-ethyltridecanamide
CID 23297417
N-(2-hydroxypropyl)nonadecanamide
CID 102118860
N-(2-chloro-4,4-dimethylpentyl)heptanamide
CID 107156793
N-(2-chloro-2-cyclopropylethyl)decanamide
CID 113273435
N-(2-ethoxypropyl)dodecanamide
CID 173205784
methyl 2-chloro-3-(2-ethylhexanoylamino)propanoate
CID 103492909

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-(decanoylamino)propanoate?
The IUPAC name of methyl 2-chloro-3-(decanoylamino)propanoate (CID 103492807) is methyl 2-chloro-3-(decanoylamino)propanoate.
What is the SMILES notation for methyl 2-chloro-3-(decanoylamino)propanoate?
The canonical SMILES for methyl 2-chloro-3-(decanoylamino)propanoate is CCCCCCCCCC(=O)NCC(Cl)C(=O)OC.
What is the InChIKey of methyl 2-chloro-3-(decanoylamino)propanoate?
The InChIKey is UCFDLKSNMCDMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26ClNO3/c1-3-4-5-6-7-8-9-10-13(17)16-11-12(15)14(18)19-2/h12H,3-11H2,1-2H3,(H,16,17).
What are the key properties of methyl 2-chloro-3-(decanoylamino)propanoate?
methyl 2-chloro-3-(decanoylamino)propanoate has a molecular weight of 291.82 g/mol, XLogP of 3.02, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-(decanoylamino)propanoate is sourced from PubChem (CID 103492807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).