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

C10H18ClNO3 — CID 103492896

IUPACmethyl 2-chloro-3-(2-methylpentanoylamino)propanoate
SMILESCCCC(C)C(=O)NCC(Cl)C(=O)OC
InChIInChI=1S/C10H18ClNO3/c1-4-5-7(2)9(13)12-6-8(11)10(14)15-3/h7-8H,4-6H2,1-3H3,(H,12,13)
InChIKeyDTELJXOGAYDFMI-UHFFFAOYSA-N
MW235.71 g/mol
LogP1.32
Rot. Bonds6

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

methyl 2-chloro-3-(2-methylpentanoylamino)propanoate (PubChem CID 103492896) has the molecular formula C10H18ClNO3 and a molecular weight of 235.71 g/mol. Its IUPAC name is methyl 2-chloro-3-(2-methylpentanoylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-(2-methylpentanoylamino)propanoate
PubChem CID103492896
Molecular FormulaC10H18ClNO3
Molecular Weight235.71 g/mol
Exact Mass235.10
IUPAC Namemethyl 2-chloro-3-(2-methylpentanoylamino)propanoate
SMILESCCCC(C)C(=O)NCC(Cl)C(=O)OC
InChIInChI=1S/C10H18ClNO3/c1-4-5-7(2)9(13)12-6-8(11)10(14)15-3/h7-8H,4-6H2,1-3H3,(H,12,13)
InChIKeyDTELJXOGAYDFMI-UHFFFAOYSA-N
XLogP1.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 51.32
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-methylpentanoylamino)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

N-(2-chloro-3-methoxypropyl)-2-methylpentanamide
CID 114298733
methyl 2-chloro-3-(2-ethylhexanoylamino)propanoate
CID 103492909
methyl (2S)-2-[[(2R)-2-methylpentanoyl]amino]pentanoate
CID 59054765
N-(2,2-diethoxyethyl)-2-methylpentanamide
CID 79547187
methyl 2-chloro-3-(decanoylamino)propanoate
CID 103492807
methyl 2-chloro-3-[(2-ethoxyacetyl)amino]propanoate
CID 103492943
2-methylpentanehydrazide
CID 43183484
(2S)-N-ethoxy-2-methylpentanamide
CID 90228672
2-methyl-N-[2-(methylamino)ethyl]pentanamide
CID 62659666
2-methyl-N-prop-2-ynylpentanamide
CID 60707067
2-methyl-N-(3-methyl-2-oxobutyl)pentanamide
CID 64996979
N-(5-amino-2,2-dimethylpentyl)-2-methylpentanamide
CID 106140775

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-(2-methylpentanoylamino)propanoate?
The IUPAC name of methyl 2-chloro-3-(2-methylpentanoylamino)propanoate (CID 103492896) is methyl 2-chloro-3-(2-methylpentanoylamino)propanoate.
What is the SMILES notation for methyl 2-chloro-3-(2-methylpentanoylamino)propanoate?
The canonical SMILES for methyl 2-chloro-3-(2-methylpentanoylamino)propanoate is CCCC(C)C(=O)NCC(Cl)C(=O)OC.
What is the InChIKey of methyl 2-chloro-3-(2-methylpentanoylamino)propanoate?
The InChIKey is DTELJXOGAYDFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO3/c1-4-5-7(2)9(13)12-6-8(11)10(14)15-3/h7-8H,4-6H2,1-3H3,(H,12,13).
What are the key properties of methyl 2-chloro-3-(2-methylpentanoylamino)propanoate?
methyl 2-chloro-3-(2-methylpentanoylamino)propanoate has a molecular weight of 235.71 g/mol, XLogP of 1.32, 6 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-methylpentanoylamino)propanoate is sourced from PubChem (CID 103492896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).