2-[[2-(4-aminophenyl)-2-[bis(carboxymethyl)amino]ethyl]-(carboxymethyl)amino]acetic acid;2-[[2-[bis(carboxymethyl)amino]-2-(4-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid

C32H40N6O18 — CID 67786426

IUPAC2-[[2-(4-aminophenyl)-2-[bis(carboxymethyl)amino]ethyl]-(carboxymethyl)amino]acetic acid;2-[[2-[bis(carboxymethyl)amino]-2-(4-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid
SMILESNc1ccc(C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1.O=C(O)CN(CC(=O)O)CC(c1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C16H19N3O10.C16H21N3O8/c20-13(21)6-17(7-14(22)23)5-12(18(8-15(24)25)9-16(26)27)10-1-3-11(4-2-10)19(28)29;17-11-3-1-10(2-4-11)12(19(8-15(24)25)9-16(26)27)5-18(6-13(20)21)7-14(22)23/h1-4,12H,5-9H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27);1-4,12H,5-9,17H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27)
InChIKeyZEBDMTVCPARDDZ-UHFFFAOYSA-N
MW796.70 g/mol
LogP-1.17
Rot. Bonds25

About 2-[[2-(4-aminophenyl)-2-[bis(carboxymethyl)amino]ethyl]-(carboxymethyl)amino]acetic acid;2-[[2-[bis(carboxymethyl)amino]-2-(4-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid

2-[[2-(4-aminophenyl)-2-[bis(carboxymethyl)amino]ethyl]-(carboxymethyl)amino]acetic acid;2-[[2-[bis(carboxymethyl)amino]-2-(4-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid (PubChem CID 67786426) has the molecular formula C32H40N6O18 and a molecular weight of 796.70 g/mol. Its IUPAC name is 2-[[2-(4-aminophenyl)-2-[bis(carboxymethyl)amino]ethyl]-(carboxymethyl)amino]acetic acid;2-[[2-[bis(carboxymethyl)amino]-2-(4-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(4-aminophenyl)-2-[bis(carboxymethyl)amino]ethyl]-(carboxymethyl)amino]acetic acid;2-[[2-[bis(carboxymethyl)amino]-2-(4-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid
PubChem CID67786426
Molecular FormulaC32H40N6O18
Molecular Weight796.70 g/mol
Exact Mass796.24
IUPAC Name2-[[2-(4-aminophenyl)-2-[bis(carboxymethyl)amino]ethyl]-(carboxymethyl)amino]acetic acid;2-[[2-[bis(carboxymethyl)amino]-2-(4-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid
SMILESNc1ccc(C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1.O=C(O)CN(CC(=O)O)CC(c1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C16H19N3O10.C16H21N3O8/c20-13(21)6-17(7-14(22)23)5-12(18(8-15(24)25)9-16(26)27)10-1-3-11(4-2-10)19(28)29;17-11-3-1-10(2-4-11)12(19(8-15(24)25)9-16(26)27)5-18(6-13(20)21)7-14(22)23/h1-4,12H,5-9H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27);1-4,12H,5-9,17H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27)
InChIKeyZEBDMTVCPARDDZ-UHFFFAOYSA-N
XLogP-1.17
TPSA380.52 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.70
LogP ≤ 5-1.17
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-2-[bis(carboxymethyl)amino]-2-(4-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid
CID 129388625
2-[[2-[bis(carboxymethyl)amino]-2-phenylethyl]-(carboxymethyl)amino]acetic acid
CID 14550244
3-(4-aminophenyl)-4-(4-nitrophenyl)hexane-2,5-dione
CID 91547791
arsoric acid;tris(4-nitroaniline)
CID 175201940
2-[[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]-[3-[bis(carboxymethyl)amino]propyl]amino]acetic acid
CID 12069904
4,4-bis(4-nitrophenyl)butanoic acid
CID 57006475
2-[bis(2-hydroxyethyl)amino]-2-(4-nitrophenyl)ethanol
CID 175350526
1-nitro-4-propan-2-ylbenzene;propanoic acid
CID 162240103
2-[2-methylpropyl-[2-(4-nitrophenyl)ethyl]amino]acetic acid
CID 63065910
2-[N-(carboxymethyl)-4-nitroanilino]acetic acid
CID 21205647
methanamine;4-nitroaniline
CID 22708932
sodium;hydride;4-nitroaniline
CID 174897540

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-aminophenyl)-2-[bis(carboxymethyl)amino]ethyl]-(carboxymethyl)amino]acetic acid;2-[[2-[bis(carboxymethyl)amino]-2-(4-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[2-(4-aminophenyl)-2-[bis(carboxymethyl)amino]ethyl]-(carboxymethyl)amino]acetic acid;2-[[2-[bis(carboxymethyl)amino]-2-(4-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid (CID 67786426) is 2-[[2-(4-aminophenyl)-2-[bis(carboxymethyl)amino]ethyl]-(carboxymethyl)amino]acetic acid;2-[[2-[bis(carboxymethyl)amino]-2-(4-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[2-(4-aminophenyl)-2-[bis(carboxymethyl)amino]ethyl]-(carboxymethyl)amino]acetic acid;2-[[2-[bis(carboxymethyl)amino]-2-(4-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[2-(4-aminophenyl)-2-[bis(carboxymethyl)amino]ethyl]-(carboxymethyl)amino]acetic acid;2-[[2-[bis(carboxymethyl)amino]-2-(4-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid is Nc1ccc(C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)cc1.O=C(O)CN(CC(=O)O)CC(c1ccc([N+](=O)[O-])cc1)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[[2-(4-aminophenyl)-2-[bis(carboxymethyl)amino]ethyl]-(carboxymethyl)amino]acetic acid;2-[[2-[bis(carboxymethyl)amino]-2-(4-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid?
The InChIKey is ZEBDMTVCPARDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O10.C16H21N3O8/c20-13(21)6-17(7-14(22)23)5-12(18(8-15(24)25)9-16(26)27)10-1-3-11(4-2-10)19(28)29;17-11-3-1-10(2-4-11)12(19(8-15(24)25)9-16(26)27)5-18(6-13(20)21)7-14(22)23/h1-4,12H,5-9H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27);1-4,12H,5-9,17H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27).
What are the key properties of 2-[[2-(4-aminophenyl)-2-[bis(carboxymethyl)amino]ethyl]-(carboxymethyl)amino]acetic acid;2-[[2-[bis(carboxymethyl)amino]-2-(4-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid?
2-[[2-(4-aminophenyl)-2-[bis(carboxymethyl)amino]ethyl]-(carboxymethyl)amino]acetic acid;2-[[2-[bis(carboxymethyl)amino]-2-(4-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 796.70 g/mol, XLogP of -1.17, 25 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-aminophenyl)-2-[bis(carboxymethyl)amino]ethyl]-(carboxymethyl)amino]acetic acid;2-[[2-[bis(carboxymethyl)amino]-2-(4-nitrophenyl)ethyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 67786426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).