2-[carboxymethyl-[(2-methylsulfonylphenyl)sulfonylamino]oxycarbonylamino]acetic acid

C12H14N2O10S2 — CID 53240959

IUPAC2-[carboxymethyl-[(2-methylsulfonylphenyl)sulfonylamino]oxycarbonylamino]acetic acid
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)NOC(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C12H14N2O10S2/c1-25(20,21)8-4-2-3-5-9(8)26(22,23)13-24-12(19)14(6-10(15)16)7-11(17)18/h2-5,13H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyFAAILKCBQQRPSK-UHFFFAOYSA-N
MW410.38 g/mol
LogP-1.11
Rot. Bonds8

About 2-[carboxymethyl-[(2-methylsulfonylphenyl)sulfonylamino]oxycarbonylamino]acetic acid

2-[carboxymethyl-[(2-methylsulfonylphenyl)sulfonylamino]oxycarbonylamino]acetic acid (PubChem CID 53240959) has the molecular formula C12H14N2O10S2 and a molecular weight of 410.38 g/mol. Its IUPAC name is 2-[carboxymethyl-[(2-methylsulfonylphenyl)sulfonylamino]oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[(2-methylsulfonylphenyl)sulfonylamino]oxycarbonylamino]acetic acid
PubChem CID53240959
Molecular FormulaC12H14N2O10S2
Molecular Weight410.38 g/mol
Exact Mass410.01
IUPAC Name2-[carboxymethyl-[(2-methylsulfonylphenyl)sulfonylamino]oxycarbonylamino]acetic acid
SMILESCS(=O)(=O)c1ccccc1S(=O)(=O)NOC(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C12H14N2O10S2/c1-25(20,21)8-4-2-3-5-9(8)26(22,23)13-24-12(19)14(6-10(15)16)7-11(17)18/h2-5,13H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyFAAILKCBQQRPSK-UHFFFAOYSA-N
XLogP-1.11
TPSA184.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[(2-methylsulfonylphenyl)sulfonylamino]oxycarbonylamino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[(2-methylsulfonylphenyl)sulfonylamino]oxycarbonylamino]acetic acid (CID 53240959) is 2-[carboxymethyl-[(2-methylsulfonylphenyl)sulfonylamino]oxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[(2-methylsulfonylphenyl)sulfonylamino]oxycarbonylamino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[(2-methylsulfonylphenyl)sulfonylamino]oxycarbonylamino]acetic acid is CS(=O)(=O)c1ccccc1S(=O)(=O)NOC(=O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-[(2-methylsulfonylphenyl)sulfonylamino]oxycarbonylamino]acetic acid?
The InChIKey is FAAILKCBQQRPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O10S2/c1-25(20,21)8-4-2-3-5-9(8)26(22,23)13-24-12(19)14(6-10(15)16)7-11(17)18/h2-5,13H,6-7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[carboxymethyl-[(2-methylsulfonylphenyl)sulfonylamino]oxycarbonylamino]acetic acid?
2-[carboxymethyl-[(2-methylsulfonylphenyl)sulfonylamino]oxycarbonylamino]acetic acid has a molecular weight of 410.38 g/mol, XLogP of -1.11, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[(2-methylsulfonylphenyl)sulfonylamino]oxycarbonylamino]acetic acid is sourced from PubChem (CID 53240959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).