2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methyl 4-hydroxybenzoate

C18H24N2O11 — CID 70292955

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methyl 4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)cc1.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C10H16N2O8.C8H8O3/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-11-8(10)6-2-4-7(9)5-3-6/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);2-5,9H,1H3
InChIKeySWIIRCUWCNHUPY-UHFFFAOYSA-N
MW444.39 g/mol
LogP-0.89
Rot. Bonds12

About 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methyl 4-hydroxybenzoate

2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methyl 4-hydroxybenzoate (PubChem CID 70292955) has the molecular formula C18H24N2O11 and a molecular weight of 444.39 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methyl 4-hydroxybenzoate.

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methyl 4-hydroxybenzoate
PubChem CID70292955
Molecular FormulaC18H24N2O11
Molecular Weight444.39 g/mol
Exact Mass444.14
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methyl 4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)cc1.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChIInChI=1S/C10H16N2O8.C8H8O3/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-11-8(10)6-2-4-7(9)5-3-6/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);2-5,9H,1H3
InChIKeySWIIRCUWCNHUPY-UHFFFAOYSA-N
XLogP-0.89
TPSA202.21 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 5-0.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(4-methoxycarbonylphenyl)methyl-propylamino]acetic acid
CID 65064783
4-hydroxybenzoic acid;methyl 4-hydroxybenzoate
CID 67377011
CID 159177716
CID 159177716
(Z)-but-2-enedioic acid;methyl 4-hydroxybenzoate
CID 174448050
methyl 4-hydroxybenzoate;oxalyl dichloride
CID 174433291
methyl 4-[4-(4-hydroxyphenoxy)phenoxy]benzoate
CID 10314933
2-[N-(2-aminoethyl)-4-methoxycarbonylanilino]acetic acid
CID 117013533
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[carboxymethyl-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
CID 87578927
benzaldehyde;methyl 4-hydroxybenzoate
CID 174817646
methyl 4-hydroxybenzoate;3,4,5-trihydroxybenzoic acid
CID 166790822
copper;methyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate
CID 159081136
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methyl 4-hydroxybenzoate?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methyl 4-hydroxybenzoate (CID 70292955) is 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methyl 4-hydroxybenzoate.
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methyl 4-hydroxybenzoate?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methyl 4-hydroxybenzoate is COC(=O)c1ccc(O)cc1.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methyl 4-hydroxybenzoate?
The InChIKey is SWIIRCUWCNHUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O8.C8H8O3/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;1-11-8(10)6-2-4-7(9)5-3-6/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);2-5,9H,1H3.
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methyl 4-hydroxybenzoate?
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methyl 4-hydroxybenzoate has a molecular weight of 444.39 g/mol, XLogP of -0.89, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;methyl 4-hydroxybenzoate is sourced from PubChem (CID 70292955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).