3-amino-4-[(2-aminophenyl)methylamino]-3,4-bis(carboxymethyl)hexanedioic acid

C17H23N3O8 — CID 70416932

IUPAC3-amino-4-[(2-aminophenyl)methylamino]-3,4-bis(carboxymethyl)hexanedioic acid
SMILESNc1ccccc1CNC(CC(=O)O)(CC(=O)O)C(N)(CC(=O)O)CC(=O)O
InChIInChI=1S/C17H23N3O8/c18-11-4-2-1-3-10(11)9-20-17(7-14(25)26,8-15(27)28)16(19,5-12(21)22)6-13(23)24/h1-4,20H,5-9,18-19H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyFSMXZXWLGSBIQO-UHFFFAOYSA-N
MW397.38 g/mol
LogP-0.31
Rot. Bonds12

About 3-amino-4-[(2-aminophenyl)methylamino]-3,4-bis(carboxymethyl)hexanedioic acid

3-amino-4-[(2-aminophenyl)methylamino]-3,4-bis(carboxymethyl)hexanedioic acid (PubChem CID 70416932) has the molecular formula C17H23N3O8 and a molecular weight of 397.38 g/mol. Its IUPAC name is 3-amino-4-[(2-aminophenyl)methylamino]-3,4-bis(carboxymethyl)hexanedioic acid.

Molecular Properties

Compound Name3-amino-4-[(2-aminophenyl)methylamino]-3,4-bis(carboxymethyl)hexanedioic acid
PubChem CID70416932
Molecular FormulaC17H23N3O8
Molecular Weight397.38 g/mol
Exact Mass397.15
IUPAC Name3-amino-4-[(2-aminophenyl)methylamino]-3,4-bis(carboxymethyl)hexanedioic acid
SMILESNc1ccccc1CNC(CC(=O)O)(CC(=O)O)C(N)(CC(=O)O)CC(=O)O
InChIInChI=1S/C17H23N3O8/c18-11-4-2-1-3-10(11)9-20-17(7-14(25)26,8-15(27)28)16(19,5-12(21)22)6-13(23)24/h1-4,20H,5-9,18-19H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
InChIKeyFSMXZXWLGSBIQO-UHFFFAOYSA-N
XLogP-0.31
TPSA213.27 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.38
LogP ≤ 5-0.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2-aminophenyl)methylamino]-3,4-bis(carboxymethyl)hexanedioic acid?
The IUPAC name of 3-amino-4-[(2-aminophenyl)methylamino]-3,4-bis(carboxymethyl)hexanedioic acid (CID 70416932) is 3-amino-4-[(2-aminophenyl)methylamino]-3,4-bis(carboxymethyl)hexanedioic acid.
What is the SMILES notation for 3-amino-4-[(2-aminophenyl)methylamino]-3,4-bis(carboxymethyl)hexanedioic acid?
The canonical SMILES for 3-amino-4-[(2-aminophenyl)methylamino]-3,4-bis(carboxymethyl)hexanedioic acid is Nc1ccccc1CNC(CC(=O)O)(CC(=O)O)C(N)(CC(=O)O)CC(=O)O.
What is the InChIKey of 3-amino-4-[(2-aminophenyl)methylamino]-3,4-bis(carboxymethyl)hexanedioic acid?
The InChIKey is FSMXZXWLGSBIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O8/c18-11-4-2-1-3-10(11)9-20-17(7-14(25)26,8-15(27)28)16(19,5-12(21)22)6-13(23)24/h1-4,20H,5-9,18-19H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 3-amino-4-[(2-aminophenyl)methylamino]-3,4-bis(carboxymethyl)hexanedioic acid?
3-amino-4-[(2-aminophenyl)methylamino]-3,4-bis(carboxymethyl)hexanedioic acid has a molecular weight of 397.38 g/mol, XLogP of -0.31, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2-aminophenyl)methylamino]-3,4-bis(carboxymethyl)hexanedioic acid is sourced from PubChem (CID 70416932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).