2-[carboxymethyl-[(Z)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]amino]acetic acid

C14H16Br2N2O5 — CID 110507065

IUPAC2-[carboxymethyl-[(Z)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]amino]acetic acid
SMILESCC(C)Oc1c(Br)cc(/C=N\N(CC(=O)O)CC(=O)O)cc1Br
InChIInChI=1S/C14H16Br2N2O5/c1-8(2)23-14-10(15)3-9(4-11(14)16)5-17-18(6-12(19)20)7-13(21)22/h3-5,8H,6-7H2,1-2H3,(H,19,20)(H,21,22)/b17-5-
InChIKeyGDOFGQCBNABPAG-ZWSORDCHSA-N
MW452.10 g/mol
LogP2.80
Rot. Bonds8

About 2-[carboxymethyl-[(Z)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]amino]acetic acid

2-[carboxymethyl-[(Z)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]amino]acetic acid (PubChem CID 110507065) has the molecular formula C14H16Br2N2O5 and a molecular weight of 452.10 g/mol. Its IUPAC name is 2-[carboxymethyl-[(Z)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[(Z)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]amino]acetic acid
PubChem CID110507065
Molecular FormulaC14H16Br2N2O5
Molecular Weight452.10 g/mol
Exact Mass449.94
IUPAC Name2-[carboxymethyl-[(Z)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]amino]acetic acid
SMILESCC(C)Oc1c(Br)cc(/C=N\N(CC(=O)O)CC(=O)O)cc1Br
InChIInChI=1S/C14H16Br2N2O5/c1-8(2)23-14-10(15)3-9(4-11(14)16)5-17-18(6-12(19)20)7-13(21)22/h3-5,8H,6-7H2,1-2H3,(H,19,20)(H,21,22)/b17-5-
InChIKeyGDOFGQCBNABPAG-ZWSORDCHSA-N
XLogP2.80
TPSA99.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.10
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[carboxymethyl-[(Z)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-(carboxymethyl)amino]acetic acid
CID 110506957
N-[(Z)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 110509420
3,5-dibromo-4-propan-2-yloxybenzoic acid
CID 67041563
1-[(E)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]-3-methylthiourea
CID 110508373
(NZ)-N-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]hydroxylamine
CID 5398997
(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 19618045
N'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 5094925
2-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]guanidine
CID 168592761
3-bromo-5-ethoxy-4-propan-2-yloxybenzoic acid
CID 8706851
(E)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enoic acid
CID 19619468
(3,5-dibromo-4-propan-2-yloxyphenyl)methanamine
CID 107741402
2-[carboxymethyl-[(Z)-(3-chloro-4-nonoxyphenyl)methylideneamino]amino]acetic acid
CID 110506998

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[(Z)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[(Z)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]amino]acetic acid (CID 110507065) is 2-[carboxymethyl-[(Z)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[(Z)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[(Z)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]amino]acetic acid is CC(C)Oc1c(Br)cc(/C=N\N(CC(=O)O)CC(=O)O)cc1Br.
What is the InChIKey of 2-[carboxymethyl-[(Z)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]amino]acetic acid?
The InChIKey is GDOFGQCBNABPAG-ZWSORDCHSA-N. The full InChI is InChI=1S/C14H16Br2N2O5/c1-8(2)23-14-10(15)3-9(4-11(14)16)5-17-18(6-12(19)20)7-13(21)22/h3-5,8H,6-7H2,1-2H3,(H,19,20)(H,21,22)/b17-5-.
What are the key properties of 2-[carboxymethyl-[(Z)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]amino]acetic acid?
2-[carboxymethyl-[(Z)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]amino]acetic acid has a molecular weight of 452.10 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[(Z)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]amino]acetic acid is sourced from PubChem (CID 110507065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).