propanoyloxymethyl 2-amino-3-iodopropanoate

C7H12INO4 — CID 90398455

IUPACpropanoyloxymethyl 2-amino-3-iodopropanoate
SMILESCCC(=O)OCOC(=O)C(N)CI
InChIInChI=1S/C7H12INO4/c1-2-6(10)12-4-13-7(11)5(9)3-8/h5H,2-4,9H2,1H3
InChIKeyDTVOBGKXAKBVCW-UHFFFAOYSA-N
MW301.08 g/mol
LogP0.20
Rot. Bonds5

About propanoyloxymethyl 2-amino-3-iodopropanoate

propanoyloxymethyl 2-amino-3-iodopropanoate (PubChem CID 90398455) has the molecular formula C7H12INO4 and a molecular weight of 301.08 g/mol. Its IUPAC name is propanoyloxymethyl 2-amino-3-iodopropanoate.

Molecular Properties

Compound Namepropanoyloxymethyl 2-amino-3-iodopropanoate
PubChem CID90398455
Molecular FormulaC7H12INO4
Molecular Weight301.08 g/mol
Exact Mass300.98
IUPAC Namepropanoyloxymethyl 2-amino-3-iodopropanoate
SMILESCCC(=O)OCOC(=O)C(N)CI
InChIInChI=1S/C7H12INO4/c1-2-6(10)12-4-13-7(11)5(9)3-8/h5H,2-4,9H2,1H3
InChIKeyDTVOBGKXAKBVCW-UHFFFAOYSA-N
XLogP0.20
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.08
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-propanoyloxypropanoic acid
CID 56621340
bis(propanoyloxymethyl) heptanedioate
CID 90973893
methyl (2R)-2-amino-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate
CID 142436470
2-[ethyl(iodo)amino]ethyl propanoate
CID 167202757
(2-hydroxy-2-sulfanylethyl) propanoate
CID 87972753
(2-amino-3-phosphonooxypropanoyl)oxymethyl 2-aminobutanoate
CID 89177803
ethyl propanoate;methane
CID 161360642
alumane;ethyl propanoate
CID 174257559
[3-propanoyloxy-2-(propanoyloxymethoxy)propyl] propanoate
CID 10913266
4-iodobutyl propanoate
CID 11780110
2-[(2R)-2-amino-3-oxobutyl]sulfanylethyl propanoate
CID 159660761
propanoyloxymethyl 2-[4-[1-oxo-1-(propanoyloxymethoxy)propan-2-yl]oxolan-3-yl]propanoate
CID 153281111

Frequently Asked Questions

What is the IUPAC name of propanoyloxymethyl 2-amino-3-iodopropanoate?
The IUPAC name of propanoyloxymethyl 2-amino-3-iodopropanoate (CID 90398455) is propanoyloxymethyl 2-amino-3-iodopropanoate.
What is the SMILES notation for propanoyloxymethyl 2-amino-3-iodopropanoate?
The canonical SMILES for propanoyloxymethyl 2-amino-3-iodopropanoate is CCC(=O)OCOC(=O)C(N)CI.
What is the InChIKey of propanoyloxymethyl 2-amino-3-iodopropanoate?
The InChIKey is DTVOBGKXAKBVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12INO4/c1-2-6(10)12-4-13-7(11)5(9)3-8/h5H,2-4,9H2,1H3.
What are the key properties of propanoyloxymethyl 2-amino-3-iodopropanoate?
propanoyloxymethyl 2-amino-3-iodopropanoate has a molecular weight of 301.08 g/mol, XLogP of 0.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propanoyloxymethyl 2-amino-3-iodopropanoate is sourced from PubChem (CID 90398455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).