2-[carboxymethyl-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]acetic acid

C8H13NO7S — CID 2020060

IUPAC2-[carboxymethyl-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)[C@H]1CS(=O)(=O)C[C@H]1O
InChIInChI=1S/C8H13NO7S/c10-6-4-17(15,16)3-5(6)9(1-7(11)12)2-8(13)14/h5-6,10H,1-4H2,(H,11,12)(H,13,14)/t5-,6+/m0/s1
InChIKeyUYWMQFDFCSICRN-NTSWFWBYSA-N
MW267.26 g/mol
LogP-2.38
Rot. Bonds5

About 2-[carboxymethyl-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]acetic acid

2-[carboxymethyl-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]acetic acid (PubChem CID 2020060) has the molecular formula C8H13NO7S and a molecular weight of 267.26 g/mol. Its IUPAC name is 2-[carboxymethyl-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]acetic acid
PubChem CID2020060
Molecular FormulaC8H13NO7S
Molecular Weight267.26 g/mol
Exact Mass267.04
IUPAC Name2-[carboxymethyl-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)[C@H]1CS(=O)(=O)C[C@H]1O
InChIInChI=1S/C8H13NO7S/c10-6-4-17(15,16)3-5(6)9(1-7(11)12)2-8(13)14/h5-6,10H,1-4H2,(H,11,12)(H,13,14)/t5-,6+/m0/s1
InChIKeyUYWMQFDFCSICRN-NTSWFWBYSA-N
XLogP-2.38
TPSA132.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 5-2.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]acetic acid (CID 2020060) is 2-[carboxymethyl-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]acetic acid is O=C(O)CN(CC(=O)O)[C@H]1CS(=O)(=O)C[C@H]1O.
What is the InChIKey of 2-[carboxymethyl-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]acetic acid?
The InChIKey is UYWMQFDFCSICRN-NTSWFWBYSA-N. The full InChI is InChI=1S/C8H13NO7S/c10-6-4-17(15,16)3-5(6)9(1-7(11)12)2-8(13)14/h5-6,10H,1-4H2,(H,11,12)(H,13,14)/t5-,6+/m0/s1.
What are the key properties of 2-[carboxymethyl-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]acetic acid?
2-[carboxymethyl-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]acetic acid has a molecular weight of 267.26 g/mol, XLogP of -2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[(3R,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]acetic acid is sourced from PubChem (CID 2020060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).