2-[carboxymethyl-[3-(oxan-2-yl)propanoyl]amino]acetic acid

C12H19NO6 — CID 63951112

IUPAC2-[carboxymethyl-[3-(oxan-2-yl)propanoyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)CCC1CCCCO1
InChIInChI=1S/C12H19NO6/c14-10(5-4-9-3-1-2-6-19-9)13(7-11(15)16)8-12(17)18/h9H,1-8H2,(H,15,16)(H,17,18)
InChIKeySMNPIRKWUAMIRB-UHFFFAOYSA-N
MW273.28 g/mol
LogP0.33
Rot. Bonds7

About 2-[carboxymethyl-[3-(oxan-2-yl)propanoyl]amino]acetic acid

2-[carboxymethyl-[3-(oxan-2-yl)propanoyl]amino]acetic acid (PubChem CID 63951112) has the molecular formula C12H19NO6 and a molecular weight of 273.28 g/mol. Its IUPAC name is 2-[carboxymethyl-[3-(oxan-2-yl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[3-(oxan-2-yl)propanoyl]amino]acetic acid
PubChem CID63951112
Molecular FormulaC12H19NO6
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name2-[carboxymethyl-[3-(oxan-2-yl)propanoyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)CCC1CCCCO1
InChIInChI=1S/C12H19NO6/c14-10(5-4-9-3-1-2-6-19-9)13(7-11(15)16)8-12(17)18/h9H,1-8H2,(H,15,16)(H,17,18)
InChIKeySMNPIRKWUAMIRB-UHFFFAOYSA-N
XLogP0.33
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[cyclopropyl-[3-[(2S)-oxolan-2-yl]propanoyl]amino]acetic acid
CID 93332934
3-[(2R)-oxan-2-yl]propanoic acid;hydrochloride
CID 162327782
2-[carboxymethyl(oxan-2-ylmethylcarbamoyl)amino]acetic acid
CID 63646163
2-[(3,5-dimethoxyphenyl)methyl-[3-(oxolan-2-yl)propanoyl]amino]acetic acid
CID 119197613
N-(2-aminoethyl)-N-(2,2-difluoroethyl)-3-(oxan-2-yl)propanamide
CID 107493399
N-(2-aminoethyl)-N-cyclopropyl-3-(oxan-2-yl)propanamide
CID 63952702
1-cyclopropyl-3-(oxan-2-yl)propan-1-one
CID 79416719
2-[carboxymethyl-[methyl(oxan-2-ylmethyl)carbamoyl]amino]acetic acid
CID 63645794
2-[(2R)-oxan-2-yl]acetic acid
CID 6556828
5-[methyl-[2-[(2S)-oxan-2-yl]ethyl]amino]-5-oxopentanoic acid
CID 126440241
N-(1-chloropropan-2-yl)-N-methyl-3-(oxan-2-yl)propanamide
CID 104555648
2-[2-(oxan-2-yl)ethylcarbamoyl-prop-2-enylamino]acetic acid
CID 114135745

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[3-(oxan-2-yl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[3-(oxan-2-yl)propanoyl]amino]acetic acid (CID 63951112) is 2-[carboxymethyl-[3-(oxan-2-yl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[3-(oxan-2-yl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[3-(oxan-2-yl)propanoyl]amino]acetic acid is O=C(O)CN(CC(=O)O)C(=O)CCC1CCCCO1.
What is the InChIKey of 2-[carboxymethyl-[3-(oxan-2-yl)propanoyl]amino]acetic acid?
The InChIKey is SMNPIRKWUAMIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO6/c14-10(5-4-9-3-1-2-6-19-9)13(7-11(15)16)8-12(17)18/h9H,1-8H2,(H,15,16)(H,17,18).
What are the key properties of 2-[carboxymethyl-[3-(oxan-2-yl)propanoyl]amino]acetic acid?
2-[carboxymethyl-[3-(oxan-2-yl)propanoyl]amino]acetic acid has a molecular weight of 273.28 g/mol, XLogP of 0.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[3-(oxan-2-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 63951112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).