2-[2-[[3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-oxopropanoyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid

C19H28N4O14 — CID 18346525

IUPAC2-[2-[[3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-oxopropanoyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)C(=O)CC(=O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C19H28N4O14/c24-12(22(10-18(34)35)3-1-20(6-14(26)27)7-15(28)29)5-13(25)23(11-19(36)37)4-2-21(8-16(30)31)9-17(32)33/h1-11H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35)(H,36,37)
InChIKeyZNQYKYWFLQFOMV-UHFFFAOYSA-N
MW536.45 g/mol
LogP-3.85
Rot. Bonds20

About 2-[2-[[3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-oxopropanoyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid

2-[2-[[3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-oxopropanoyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid (PubChem CID 18346525) has the molecular formula C19H28N4O14 and a molecular weight of 536.45 g/mol. Its IUPAC name is 2-[2-[[3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-oxopropanoyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-oxopropanoyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
PubChem CID18346525
Molecular FormulaC19H28N4O14
Molecular Weight536.45 g/mol
Exact Mass536.16
IUPAC Name2-[2-[[3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-oxopropanoyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CCN(CC(=O)O)C(=O)CC(=O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C19H28N4O14/c24-12(22(10-18(34)35)3-1-20(6-14(26)27)7-15(28)29)5-13(25)23(11-19(36)37)4-2-21(8-16(30)31)9-17(32)33/h1-11H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35)(H,36,37)
InChIKeyZNQYKYWFLQFOMV-UHFFFAOYSA-N
XLogP-3.85
TPSA270.90 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.45
LogP ≤ 5-3.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[carboxy(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl]amino]acetic acid
CID 10206046
CID 131881711
CID 131881711
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;palladium
CID 87646403
azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrogen peroxide
CID 118382822
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;yttrium(3+)
CID 23618997
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;chromium(2+)
CID 21278558
dilithium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 10149598
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;lanthanum(3+)
CID 10230281
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;iron;manganese
CID 170943983
Pentasodium (carboxymethylimino)bis(ethylene-nitrilo)tetraacetic acid
CID 131710950
diazanium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;dibromide
CID 172753186
lithium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrate
CID 56942126

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-oxopropanoyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[2-[[3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-oxopropanoyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid (CID 18346525) is 2-[2-[[3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-oxopropanoyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[2-[[3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-oxopropanoyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[2-[[3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-oxopropanoyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)C(=O)CC(=O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[[3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-oxopropanoyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid?
The InChIKey is ZNQYKYWFLQFOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O14/c24-12(22(10-18(34)35)3-1-20(6-14(26)27)7-15(28)29)5-13(25)23(11-19(36)37)4-2-21(8-16(30)31)9-17(32)33/h1-11H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35)(H,36,37).
What are the key properties of 2-[2-[[3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-oxopropanoyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid?
2-[2-[[3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-oxopropanoyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid has a molecular weight of 536.45 g/mol, XLogP of -3.85, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]-3-oxopropanoyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 18346525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).