2-[[2,2-bis[[bis(carboxymethyl)amino]methyl]-3-(dibenzylamino)propyl]-(carboxymethyl)amino]acetic acid

C31H40N4O12 — CID 11445219

IUPAC2-[[2,2-bis[[bis(carboxymethyl)amino]methyl]-3-(dibenzylamino)propyl]-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)CC(CN(CC(=O)O)CC(=O)O)(CN(CC(=O)O)CC(=O)O)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H40N4O12/c36-25(37)13-33(14-26(38)39)20-31(21-34(15-27(40)41)16-28(42)43,22-35(17-29(44)45)18-30(46)47)19-32(11-23-7-3-1-4-8-23)12-24-9-5-2-6-10-24/h1-10H,11-22H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)
InChIKeyQYHCGZNBGDXVDS-UHFFFAOYSA-N
MW660.68 g/mol
LogP0.09
Rot. Bonds24

About 2-[[2,2-bis[[bis(carboxymethyl)amino]methyl]-3-(dibenzylamino)propyl]-(carboxymethyl)amino]acetic acid

2-[[2,2-bis[[bis(carboxymethyl)amino]methyl]-3-(dibenzylamino)propyl]-(carboxymethyl)amino]acetic acid (PubChem CID 11445219) has the molecular formula C31H40N4O12 and a molecular weight of 660.68 g/mol. Its IUPAC name is 2-[[2,2-bis[[bis(carboxymethyl)amino]methyl]-3-(dibenzylamino)propyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2,2-bis[[bis(carboxymethyl)amino]methyl]-3-(dibenzylamino)propyl]-(carboxymethyl)amino]acetic acid
PubChem CID11445219
Molecular FormulaC31H40N4O12
Molecular Weight660.68 g/mol
Exact Mass660.26
IUPAC Name2-[[2,2-bis[[bis(carboxymethyl)amino]methyl]-3-(dibenzylamino)propyl]-(carboxymethyl)amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)CC(CN(CC(=O)O)CC(=O)O)(CN(CC(=O)O)CC(=O)O)CN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H40N4O12/c36-25(37)13-33(14-26(38)39)20-31(21-34(15-27(40)41)16-28(42)43,22-35(17-29(44)45)18-30(46)47)19-32(11-23-7-3-1-4-8-23)12-24-9-5-2-6-10-24/h1-10H,11-22H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)
InChIKeyQYHCGZNBGDXVDS-UHFFFAOYSA-N
XLogP0.09
TPSA236.76 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.68
LogP ≤ 50.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[benzyl(2,2-dimethylpropyl)amino]acetic acid
CID 119135307
4-[[bis(carboxymethyl)amino]methyl]benzoic acid
CID 129396565
2-[2-[bis(carboxymethyl)amino]ethyl-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl]amino]acetic acid
CID 163523536
2-[carboxymethyl-[(4-hydroxyphenyl)methyl]amino]acetic acid
CID 23422378
methyl 2-[[2-[bis(2-methoxy-2-oxoethyl)amino]-2-[[bis(2-methoxy-2-oxoethyl)amino]methyl]-3-(dibenzylamino)propyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 67493893
2-[benzyl(cyclobutylmethyl)amino]acetic acid
CID 119134931
2-[[(3R)-3-aminobutyl]-benzylamino]acetic acid
CID 156632767
2-[benzyl(4-methoxybutyl)amino]acetic acid
CID 119134936
2-[benzyl-[(2-methoxyphenyl)methyl]amino]acetic acid
CID 39385257
2-[benzyl(phenacyl)amino]-1-phenylethanone;hydrobromide
CID 14149400
azane;3-(dibenzylamino)propanoic acid
CID 162310692
2-[[4-(hydroxymethyl)phenyl]methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 113365882

Frequently Asked Questions

What is the IUPAC name of 2-[[2,2-bis[[bis(carboxymethyl)amino]methyl]-3-(dibenzylamino)propyl]-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[2,2-bis[[bis(carboxymethyl)amino]methyl]-3-(dibenzylamino)propyl]-(carboxymethyl)amino]acetic acid (CID 11445219) is 2-[[2,2-bis[[bis(carboxymethyl)amino]methyl]-3-(dibenzylamino)propyl]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2,2-bis[[bis(carboxymethyl)amino]methyl]-3-(dibenzylamino)propyl]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[2,2-bis[[bis(carboxymethyl)amino]methyl]-3-(dibenzylamino)propyl]-(carboxymethyl)amino]acetic acid is O=C(O)CN(CC(=O)O)CC(CN(CC(=O)O)CC(=O)O)(CN(CC(=O)O)CC(=O)O)CN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-[[2,2-bis[[bis(carboxymethyl)amino]methyl]-3-(dibenzylamino)propyl]-(carboxymethyl)amino]acetic acid?
The InChIKey is QYHCGZNBGDXVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O12/c36-25(37)13-33(14-26(38)39)20-31(21-34(15-27(40)41)16-28(42)43,22-35(17-29(44)45)18-30(46)47)19-32(11-23-7-3-1-4-8-23)12-24-9-5-2-6-10-24/h1-10H,11-22H2,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47).
What are the key properties of 2-[[2,2-bis[[bis(carboxymethyl)amino]methyl]-3-(dibenzylamino)propyl]-(carboxymethyl)amino]acetic acid?
2-[[2,2-bis[[bis(carboxymethyl)amino]methyl]-3-(dibenzylamino)propyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 660.68 g/mol, XLogP of 0.09, 24 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,2-bis[[bis(carboxymethyl)amino]methyl]-3-(dibenzylamino)propyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 11445219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).