2-[carboxymethyl-(2-propyloxan-4-yl)amino]acetic acid

C12H21NO5 — CID 65065500

IUPAC2-[carboxymethyl-(2-propyloxan-4-yl)amino]acetic acid
SMILESCCCC1CC(N(CC(=O)O)CC(=O)O)CCO1
InChIInChI=1S/C12H21NO5/c1-2-3-10-6-9(4-5-18-10)13(7-11(14)15)8-12(16)17/h9-10H,2-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyMBQVMRKCIMWVRN-UHFFFAOYSA-N
MW259.30 g/mol
LogP0.81
Rot. Bonds7

About 2-[carboxymethyl-(2-propyloxan-4-yl)amino]acetic acid

2-[carboxymethyl-(2-propyloxan-4-yl)amino]acetic acid (PubChem CID 65065500) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-[carboxymethyl-(2-propyloxan-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-(2-propyloxan-4-yl)amino]acetic acid
PubChem CID65065500
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Name2-[carboxymethyl-(2-propyloxan-4-yl)amino]acetic acid
SMILESCCCC1CC(N(CC(=O)O)CC(=O)O)CCO1
InChIInChI=1S/C12H21NO5/c1-2-3-10-6-9(4-5-18-10)13(7-11(14)15)8-12(16)17/h9-10H,2-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyMBQVMRKCIMWVRN-UHFFFAOYSA-N
XLogP0.81
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-propyloxan-4-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266504
2-[cyclopentyl-(2-propyloxan-4-yl)amino]acetic acid
CID 65058458
2-[methyl-(2-propyloxan-4-yl)amino]butanoic acid
CID 65068044
(2S,4S)-2-propyloxane-4-carboxylic acid
CID 928523
(2S,4R)-2-propyloxane-4-carboxylic acid
CID 7076362
2-[tert-butyl-(2-ethyloxan-4-yl)amino]acetic acid
CID 79268341
2-[cyclopropylmethyl-(2-methyloxan-4-yl)amino]acetic acid
CID 65054609
N-(piperidin-3-ylmethyl)-N,2-dipropyloxan-4-amine
CID 106625371
2-[carboxymethyl(oxolan-3-yl)amino]acetic acid
CID 63644632
2-[1-(2-propyloxan-4-yl)pyrrolidin-2-yl]acetic acid
CID 65067814
2-[(3-ethylcyclopentyl)-propylamino]acetic acid
CID 65064749
2-methyl-2-[(2-propyloxan-4-yl)amino]pentanoic acid
CID 65055792

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-(2-propyloxan-4-yl)amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-(2-propyloxan-4-yl)amino]acetic acid (CID 65065500) is 2-[carboxymethyl-(2-propyloxan-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-(2-propyloxan-4-yl)amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-(2-propyloxan-4-yl)amino]acetic acid is CCCC1CC(N(CC(=O)O)CC(=O)O)CCO1.
What is the InChIKey of 2-[carboxymethyl-(2-propyloxan-4-yl)amino]acetic acid?
The InChIKey is MBQVMRKCIMWVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5/c1-2-3-10-6-9(4-5-18-10)13(7-11(14)15)8-12(16)17/h9-10H,2-8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[carboxymethyl-(2-propyloxan-4-yl)amino]acetic acid?
2-[carboxymethyl-(2-propyloxan-4-yl)amino]acetic acid has a molecular weight of 259.30 g/mol, XLogP of 0.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-(2-propyloxan-4-yl)amino]acetic acid is sourced from PubChem (CID 65065500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).