(2S)-2-[(5-bromo-2-iodobenzoyl)amino]pentanedioic acid

C12H11BrINO5 — CID 61152876

IUPAC(2S)-2-[(5-bromo-2-iodobenzoyl)amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1cc(Br)ccc1I)C(=O)O
InChIInChI=1S/C12H11BrINO5/c13-6-1-2-8(14)7(5-6)11(18)15-9(12(19)20)3-4-10(16)17/h1-2,5,9H,3-4H2,(H,15,18)(H,16,17)(H,19,20)/t9-/m0/s1
InChIKeyIDSXTXTXTDSIGP-VIFPVBQESA-N
MW456.03 g/mol
LogP2.10
Rot. Bonds6

About (2S)-2-[(5-bromo-2-iodobenzoyl)amino]pentanedioic acid

(2S)-2-[(5-bromo-2-iodobenzoyl)amino]pentanedioic acid (PubChem CID 61152876) has the molecular formula C12H11BrINO5 and a molecular weight of 456.03 g/mol. Its IUPAC name is (2S)-2-[(5-bromo-2-iodobenzoyl)amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(5-bromo-2-iodobenzoyl)amino]pentanedioic acid
PubChem CID61152876
Molecular FormulaC12H11BrINO5
Molecular Weight456.03 g/mol
Exact Mass454.89
IUPAC Name(2S)-2-[(5-bromo-2-iodobenzoyl)amino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)c1cc(Br)ccc1I)C(=O)O
InChIInChI=1S/C12H11BrINO5/c13-6-1-2-8(14)7(5-6)11(18)15-9(12(19)20)3-4-10(16)17/h1-2,5,9H,3-4H2,(H,15,18)(H,16,17)(H,19,20)/t9-/m0/s1
InChIKeyIDSXTXTXTDSIGP-VIFPVBQESA-N
XLogP2.10
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.03
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-[(5-bromo-2-iodobenzoyl)amino]pentanedioic 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-[(2,5-dibromobenzoyl)amino]pentanedioic acid
CID 114367907
(2R)-2-[(5-bromo-2-iodobenzoyl)amino]-3-hydroxypropanoic acid
CID 80747894
2-[(5-bromo-2-iodobenzoyl)amino]hexanoic acid
CID 43387033
2-[(2-amino-4-bromobenzoyl)amino]pentanedioic acid
CID 79722795
2-[(2-iodobenzoyl)amino]pentanedioic acid
CID 3028418
4-[(5-bromo-2-iodobenzoyl)amino]butanoic acid
CID 43239229
2-[(3-chloro-4-iodobenzoyl)amino]pentanedioic acid
CID 103218940
2-[(2-bromo-5-methylbenzoyl)amino]pentanedioic acid
CID 81110365
2-[(5-bromo-2-chlorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61244022
3-[(5-bromo-2-iodobenzoyl)amino]-2-methylpropanoic acid
CID 55105447
(2R)-2-[(5-bromo-2-hydroxybenzoyl)amino]pentanoic acid
CID 107729511
5-bromo-N-ethyl-2-iodobenzamide
CID 47100033

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-bromo-2-iodobenzoyl)amino]pentanedioic acid?
The IUPAC name of (2S)-2-[(5-bromo-2-iodobenzoyl)amino]pentanedioic acid (CID 61152876) is (2S)-2-[(5-bromo-2-iodobenzoyl)amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(5-bromo-2-iodobenzoyl)amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(5-bromo-2-iodobenzoyl)amino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)c1cc(Br)ccc1I)C(=O)O.
What is the InChIKey of (2S)-2-[(5-bromo-2-iodobenzoyl)amino]pentanedioic acid?
The InChIKey is IDSXTXTXTDSIGP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H11BrINO5/c13-6-1-2-8(14)7(5-6)11(18)15-9(12(19)20)3-4-10(16)17/h1-2,5,9H,3-4H2,(H,15,18)(H,16,17)(H,19,20)/t9-/m0/s1.
What are the key properties of (2S)-2-[(5-bromo-2-iodobenzoyl)amino]pentanedioic acid?
(2S)-2-[(5-bromo-2-iodobenzoyl)amino]pentanedioic acid has a molecular weight of 456.03 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-bromo-2-iodobenzoyl)amino]pentanedioic acid is sourced from PubChem (CID 61152876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).