2-[carboxymethyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetic acid

C8H13NO6S — CID 7072054

IUPAC2-[carboxymethyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C8H13NO6S/c10-7(11)3-9(4-8(12)13)6-1-2-16(14,15)5-6/h6H,1-5H2,(H,10,11)(H,12,13)/t6-/m1/s1
InChIKeyBGCWFHXVBVYRBV-ZCFIWIBFSA-N
MW251.26 g/mol
LogP-1.36
Rot. Bonds5

About 2-[carboxymethyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetic acid

2-[carboxymethyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetic acid (PubChem CID 7072054) has the molecular formula C8H13NO6S and a molecular weight of 251.26 g/mol. Its IUPAC name is 2-[carboxymethyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetic acid
PubChem CID7072054
Molecular FormulaC8H13NO6S
Molecular Weight251.26 g/mol
Exact Mass251.05
IUPAC Name2-[carboxymethyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C8H13NO6S/c10-7(11)3-9(4-8(12)13)6-1-2-16(14,15)5-6/h6H,1-5H2,(H,10,11)(H,12,13)/t6-/m1/s1
InChIKeyBGCWFHXVBVYRBV-ZCFIWIBFSA-N
XLogP-1.36
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 5-1.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetic acid (CID 7072054) is 2-[carboxymethyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetic acid is O=C(O)CN(CC(=O)O)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[carboxymethyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetic acid?
The InChIKey is BGCWFHXVBVYRBV-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H13NO6S/c10-7(11)3-9(4-8(12)13)6-1-2-16(14,15)5-6/h6H,1-5H2,(H,10,11)(H,12,13)/t6-/m1/s1.
What are the key properties of 2-[carboxymethyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetic acid?
2-[carboxymethyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetic acid has a molecular weight of 251.26 g/mol, XLogP of -1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetic acid is sourced from PubChem (CID 7072054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).