2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-5-methylhexyl]amino]acetic acid

C19H33N3O10 — CID 134372222

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-5-methylhexyl]amino]acetic acid
SMILESCC(C)CCC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C19H33N3O10/c1-13(2)3-4-14(22(11-18(29)30)12-19(31)32)7-20(8-15(23)24)5-6-21(9-16(25)26)10-17(27)28/h13-14H,3-12H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyCOCRJONQXKAAFJ-UHFFFAOYSA-N
MW463.48 g/mol
LogP-0.88
Rot. Bonds19

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-5-methylhexyl]amino]acetic acid

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-5-methylhexyl]amino]acetic acid (PubChem CID 134372222) has the molecular formula C19H33N3O10 and a molecular weight of 463.48 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-5-methylhexyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-5-methylhexyl]amino]acetic acid
PubChem CID134372222
Molecular FormulaC19H33N3O10
Molecular Weight463.48 g/mol
Exact Mass463.22
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-5-methylhexyl]amino]acetic acid
SMILESCC(C)CCC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C19H33N3O10/c1-13(2)3-4-14(22(11-18(29)30)12-19(31)32)7-20(8-15(23)24)5-6-21(9-16(25)26)10-17(27)28/h13-14H,3-12H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyCOCRJONQXKAAFJ-UHFFFAOYSA-N
XLogP-0.88
TPSA196.22 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 5-0.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-amino-2-[bis(carboxymethyl)amino]-5-hydroxy-4-methylpentyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 91153675
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-(4-ethylphenyl)propyl]amino]acetic acid
CID 142590540
2-[3-methylbutyl(propyl)amino]acetic acid
CID 61008977
2-[2-[bis(carboxymethyl)amino]ethyl-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-hydroxyphenyl)propyl]amino]acetic acid
CID 163320783
2-[2-[bis(carboxymethyl)amino]ethyl-(2,2-dihydroxyethyl)amino]acetic acid
CID 6394180
2-[5-methylhexan-2-yl(2-methylpropyl)amino]acetic acid
CID 65063808
2-[[2-[bis(carboxymethyl)amino]-7-(dibutylamino)-7-oxoheptyl]-[2-[carboxymethyl(phosphanylmethyl)amino]ethyl]amino]acetic acid
CID 144585316
dilithium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 10149598
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
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;palladium
CID 87646403
CID 131881711
CID 131881711

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-5-methylhexyl]amino]acetic acid?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-5-methylhexyl]amino]acetic acid (CID 134372222) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-5-methylhexyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-5-methylhexyl]amino]acetic acid?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-5-methylhexyl]amino]acetic acid is CC(C)CCC(CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-5-methylhexyl]amino]acetic acid?
The InChIKey is COCRJONQXKAAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O10/c1-13(2)3-4-14(22(11-18(29)30)12-19(31)32)7-20(8-15(23)24)5-6-21(9-16(25)26)10-17(27)28/h13-14H,3-12H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-5-methylhexyl]amino]acetic acid?
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-5-methylhexyl]amino]acetic acid has a molecular weight of 463.48 g/mol, XLogP of -0.88, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-5-methylhexyl]amino]acetic acid is sourced from PubChem (CID 134372222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).