2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(sulfanylamino)ethyl]amino]ethyl]amino]acetic acid

C14H24N4O9S — CID 163510843

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(sulfanylamino)ethyl]amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)NS
InChIInChI=1S/C14H24N4O9S/c19-10(15-28)5-17(7-12(22)23)3-1-16(6-11(20)21)2-4-18(8-13(24)25)9-14(26)27/h28H,1-9H2,(H,15,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)
InChIKeyDCOGOTCCIBGOEY-UHFFFAOYSA-N
MW424.43 g/mol
LogP-2.81
Rot. Bonds16

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(sulfanylamino)ethyl]amino]ethyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(sulfanylamino)ethyl]amino]ethyl]amino]acetic acid (PubChem CID 163510843) has the molecular formula C14H24N4O9S and a molecular weight of 424.43 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(sulfanylamino)ethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(sulfanylamino)ethyl]amino]ethyl]amino]acetic acid
PubChem CID163510843
Molecular FormulaC14H24N4O9S
Molecular Weight424.43 g/mol
Exact Mass424.13
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(sulfanylamino)ethyl]amino]ethyl]amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)NS
InChIInChI=1S/C14H24N4O9S/c19-10(15-28)5-17(7-12(22)23)3-1-16(6-11(20)21)2-4-18(8-13(24)25)9-14(26)27/h28H,1-9H2,(H,15,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)
InChIKeyDCOGOTCCIBGOEY-UHFFFAOYSA-N
XLogP-2.81
TPSA188.02 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.43
LogP ≤ 5-2.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(sulfanylamino)ethyl]amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(sulfanylamino)ethyl]amino]ethyl]amino]acetic acid (CID 163510843) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(sulfanylamino)ethyl]amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(sulfanylamino)ethyl]amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(sulfanylamino)ethyl]amino]ethyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)NS.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(sulfanylamino)ethyl]amino]ethyl]amino]acetic acid?
The InChIKey is DCOGOTCCIBGOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O9S/c19-10(15-28)5-17(7-12(22)23)3-1-16(6-11(20)21)2-4-18(8-13(24)25)9-14(26)27/h28H,1-9H2,(H,15,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(sulfanylamino)ethyl]amino]ethyl]amino]acetic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(sulfanylamino)ethyl]amino]ethyl]amino]acetic acid has a molecular weight of 424.43 g/mol, XLogP of -2.81, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(sulfanylamino)ethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 163510843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).