methyl 2-chloro-3-(2-ethylhexanoylamino)propanoate

C12H22ClNO3 — CID 103492909

IUPACmethyl 2-chloro-3-(2-ethylhexanoylamino)propanoate
SMILESCCCCC(CC)C(=O)NCC(Cl)C(=O)OC
InChIInChI=1S/C12H22ClNO3/c1-4-6-7-9(5-2)11(15)14-8-10(13)12(16)17-3/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyMYXXFHDFRZMJBY-UHFFFAOYSA-N
MW263.76 g/mol
LogP2.10
Rot. Bonds8

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

methyl 2-chloro-3-(2-ethylhexanoylamino)propanoate (PubChem CID 103492909) has the molecular formula C12H22ClNO3 and a molecular weight of 263.76 g/mol. Its IUPAC name is methyl 2-chloro-3-(2-ethylhexanoylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-(2-ethylhexanoylamino)propanoate
PubChem CID103492909
Molecular FormulaC12H22ClNO3
Molecular Weight263.76 g/mol
Exact Mass263.13
IUPAC Namemethyl 2-chloro-3-(2-ethylhexanoylamino)propanoate
SMILESCCCCC(CC)C(=O)NCC(Cl)C(=O)OC
InChIInChI=1S/C12H22ClNO3/c1-4-6-7-9(5-2)11(15)14-8-10(13)12(16)17-3/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyMYXXFHDFRZMJBY-UHFFFAOYSA-N
XLogP2.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.76
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-chloro-3-(2-ethylhexanoylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-chloro-3-(2-methylpentanoylamino)propanoate
CID 103492896
2-ethyl-N-[2-(2-ethylhexanoylamino)ethyl]hexanamide
CID 4675082
2-ethyl-N-pentylhexanamide
CID 5123867
2-ethyl-N-(3-ethyl-2-hydroxypentyl)hexanamide
CID 103770593
2-[(2-ethylhexanoylamino)methyl]pentanoic acid
CID 65218605
2-ethyl-N-[2-(methylamino)propyl]hexanamide;hydrochloride
CID 120832362
methyl 2-chloro-3-(decanoylamino)propanoate
CID 103492807
(2S)-2-ethylhexanehydrazide
CID 40549650
methyl 2-chloro-3-(nonylamino)propanoate
CID 103491742
2-ethyl-N-[2-(2-hydroxypropylamino)ethyl]hexanamide
CID 113430445
2-ethyl-N-(2-hydroxy-4-methoxy-2-methylbutyl)hexanamide
CID 113245983
[(2S)-1-[[(2S)-2-[(2R)-2-ethylhexanoyl]oxypropanoyl]amino]propan-2-yl] (2R)-2-ethylhexanoate
CID 98101080

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-(2-ethylhexanoylamino)propanoate?
The IUPAC name of methyl 2-chloro-3-(2-ethylhexanoylamino)propanoate (CID 103492909) is methyl 2-chloro-3-(2-ethylhexanoylamino)propanoate.
What is the SMILES notation for methyl 2-chloro-3-(2-ethylhexanoylamino)propanoate?
The canonical SMILES for methyl 2-chloro-3-(2-ethylhexanoylamino)propanoate is CCCCC(CC)C(=O)NCC(Cl)C(=O)OC.
What is the InChIKey of methyl 2-chloro-3-(2-ethylhexanoylamino)propanoate?
The InChIKey is MYXXFHDFRZMJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO3/c1-4-6-7-9(5-2)11(15)14-8-10(13)12(16)17-3/h9-10H,4-8H2,1-3H3,(H,14,15).
What are the key properties of methyl 2-chloro-3-(2-ethylhexanoylamino)propanoate?
methyl 2-chloro-3-(2-ethylhexanoylamino)propanoate has a molecular weight of 263.76 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-(2-ethylhexanoylamino)propanoate is sourced from PubChem (CID 103492909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).