2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2-methoxysulfonothioylethylamino)-2-oxoethyl]amino]acetic acid

C13H23N3O9S2 — CID 5074888

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2-methoxysulfonothioylethylamino)-2-oxoethyl]amino]acetic acid
SMILESCOS(=O)(=S)CCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C13H23N3O9S2/c1-25-27(24,26)5-2-14-10(17)6-15(7-11(18)19)3-4-16(8-12(20)21)9-13(22)23/h2-9H2,1H3,(H,14,17)(H,18,19)(H,20,21)(H,22,23)
InChIKeyZEERSSNLIKFXBC-UHFFFAOYSA-N
MW429.47 g/mol
LogP-2.73
Rot. Bonds15

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2-methoxysulfonothioylethylamino)-2-oxoethyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2-methoxysulfonothioylethylamino)-2-oxoethyl]amino]acetic acid (PubChem CID 5074888) has the molecular formula C13H23N3O9S2 and a molecular weight of 429.47 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2-methoxysulfonothioylethylamino)-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2-methoxysulfonothioylethylamino)-2-oxoethyl]amino]acetic acid
PubChem CID5074888
Molecular FormulaC13H23N3O9S2
Molecular Weight429.47 g/mol
Exact Mass429.09
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2-methoxysulfonothioylethylamino)-2-oxoethyl]amino]acetic acid
SMILESCOS(=O)(=S)CCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C13H23N3O9S2/c1-25-27(24,26)5-2-14-10(17)6-15(7-11(18)19)3-4-16(8-12(20)21)9-13(22)23/h2-9H2,1H3,(H,14,17)(H,18,19)(H,20,21)(H,22,23)
InChIKeyZEERSSNLIKFXBC-UHFFFAOYSA-N
XLogP-2.73
TPSA173.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 5-2.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2-methoxysulfonothioylethylamino)-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2-methoxysulfonothioylethylamino)-2-oxoethyl]amino]acetic acid (CID 5074888) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2-methoxysulfonothioylethylamino)-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2-methoxysulfonothioylethylamino)-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2-methoxysulfonothioylethylamino)-2-oxoethyl]amino]acetic acid is COS(=O)(=S)CCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2-methoxysulfonothioylethylamino)-2-oxoethyl]amino]acetic acid?
The InChIKey is ZEERSSNLIKFXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O9S2/c1-25-27(24,26)5-2-14-10(17)6-15(7-11(18)19)3-4-16(8-12(20)21)9-13(22)23/h2-9H2,1H3,(H,14,17)(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2-methoxysulfonothioylethylamino)-2-oxoethyl]amino]acetic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2-methoxysulfonothioylethylamino)-2-oxoethyl]amino]acetic acid has a molecular weight of 429.47 g/mol, XLogP of -2.73, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2-methoxysulfonothioylethylamino)-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 5074888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).