2-[2-[2-[1-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid

C16H27N3O10 — CID 19033802

IUPAC2-[2-[2-[1-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid
SMILESCC(C(=O)O)N(CCN(CCN(CC(=O)O)C(C)C(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C16H27N3O10/c1-10(15(26)27)18(8-13(22)23)5-3-17(7-12(20)21)4-6-19(9-14(24)25)11(2)16(28)29/h10-11H,3-9H2,1-2H3,(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyOMHLSBJTTBOAHH-UHFFFAOYSA-N
MW421.40 g/mol
LogP-1.91
Rot. Bonds16

About 2-[2-[2-[1-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid

2-[2-[2-[1-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid (PubChem CID 19033802) has the molecular formula C16H27N3O10 and a molecular weight of 421.40 g/mol. Its IUPAC name is 2-[2-[2-[1-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[2-[2-[1-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid
PubChem CID19033802
Molecular FormulaC16H27N3O10
Molecular Weight421.40 g/mol
Exact Mass421.17
IUPAC Name2-[2-[2-[1-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid
SMILESCC(C(=O)O)N(CCN(CCN(CC(=O)O)C(C)C(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C16H27N3O10/c1-10(15(26)27)18(8-13(22)23)5-3-17(7-12(20)21)4-6-19(9-14(24)25)11(2)16(28)29/h10-11H,3-9H2,1-2H3,(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)
InChIKeyOMHLSBJTTBOAHH-UHFFFAOYSA-N
XLogP-1.91
TPSA196.22 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 5-1.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propanoic acid
CID 122536186
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]butanedioic acid
CID 21458914
2-[2-carboxyethyl(2-oxopropyl)amino]propanoic acid
CID 82329086
Ca-DTPA
CID 86735184
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;iron(2+)
CID 6396686
Pentasodium (carboxymethylimino)bis(ethylene-nitrilo)tetraacetic acid
CID 131710950
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;lanthanum(3+)
CID 10230281
2-[2-(dimethylamino)ethyl-[1-(dimethylamino)-1-oxopropan-2-yl]amino]acetic acid
CID 107425598
2-[2-[[1-[6-aminohexyl(carboxy)amino]-1-oxopropan-2-yl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 88634829
2-[3-methylbutyl(propyl)amino]acetic acid
CID 61008977
azane;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;ruthenium
CID 173217392
azane;2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;platinum(4+)
CID 73213829

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[1-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid?
The IUPAC name of 2-[2-[2-[1-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid (CID 19033802) is 2-[2-[2-[1-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid.
What is the SMILES notation for 2-[2-[2-[1-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid?
The canonical SMILES for 2-[2-[2-[1-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid is CC(C(=O)O)N(CCN(CCN(CC(=O)O)C(C)C(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[2-[1-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid?
The InChIKey is OMHLSBJTTBOAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O10/c1-10(15(26)27)18(8-13(22)23)5-3-17(7-12(20)21)4-6-19(9-14(24)25)11(2)16(28)29/h10-11H,3-9H2,1-2H3,(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 2-[2-[2-[1-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid?
2-[2-[2-[1-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid has a molecular weight of 421.40 g/mol, XLogP of -1.91, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[1-carboxyethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propanoic acid is sourced from PubChem (CID 19033802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).