(2R)-2-[(2-bromo-5-iodophenyl)carbamoylamino]butanoic acid

C11H12BrIN2O3 — CID 114260779

IUPAC(2R)-2-[(2-bromo-5-iodophenyl)carbamoylamino]butanoic acid
SMILESCC[C@@H](NC(=O)Nc1cc(I)ccc1Br)C(=O)O
InChIInChI=1S/C11H12BrIN2O3/c1-2-8(10(16)17)14-11(18)15-9-5-6(13)3-4-7(9)12/h3-5,8H,2H2,1H3,(H,16,17)(H2,14,15,18)/t8-/m1/s1
InChIKeyAKFVESKAJFMVBK-MRVPVSSYSA-N
MW427.04 g/mol
LogP3.04
Rot. Bonds4

About (2R)-2-[(2-bromo-5-iodophenyl)carbamoylamino]butanoic acid

(2R)-2-[(2-bromo-5-iodophenyl)carbamoylamino]butanoic acid (PubChem CID 114260779) has the molecular formula C11H12BrIN2O3 and a molecular weight of 427.04 g/mol. Its IUPAC name is (2R)-2-[(2-bromo-5-iodophenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-bromo-5-iodophenyl)carbamoylamino]butanoic acid
PubChem CID114260779
Molecular FormulaC11H12BrIN2O3
Molecular Weight427.04 g/mol
Exact Mass425.91
IUPAC Name(2R)-2-[(2-bromo-5-iodophenyl)carbamoylamino]butanoic acid
SMILESCC[C@@H](NC(=O)Nc1cc(I)ccc1Br)C(=O)O
InChIInChI=1S/C11H12BrIN2O3/c1-2-8(10(16)17)14-11(18)15-9-5-6(13)3-4-7(9)12/h3-5,8H,2H2,1H3,(H,16,17)(H2,14,15,18)/t8-/m1/s1
InChIKeyAKFVESKAJFMVBK-MRVPVSSYSA-N
XLogP3.04
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.04
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(5-iodo-2-methylphenyl)carbamoylamino]butanoic acid
CID 114257728
(2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]butanoic acid
CID 82766171
(2S)-2-[(2,5-dibromophenyl)carbamoylamino]pentanoic acid
CID 107566463
(2S)-2-[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]butanoic acid
CID 103416237
2-[(4-bromo-2-chlorophenyl)carbamoylamino]butanoic acid
CID 61195408
2-[(4-bromo-3-methylphenyl)carbamoylamino]butanoic acid
CID 61182819
(2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82767019
2-[(2-bromo-5-methylphenyl)carbamoylamino]pentanedioic acid
CID 82747545
2-[(2,4-dimethylphenyl)carbamoylamino]butanoic acid
CID 61187462
(2S)-2-[(3-bromo-4-fluorophenyl)carbamoylamino]butanoic acid
CID 113364174
(2S)-2-[(2-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid
CID 107146231
4-bromo-3-(butan-2-ylcarbamoylamino)benzoic acid
CID 107813901

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-bromo-5-iodophenyl)carbamoylamino]butanoic acid?
The IUPAC name of (2R)-2-[(2-bromo-5-iodophenyl)carbamoylamino]butanoic acid (CID 114260779) is (2R)-2-[(2-bromo-5-iodophenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for (2R)-2-[(2-bromo-5-iodophenyl)carbamoylamino]butanoic acid?
The canonical SMILES for (2R)-2-[(2-bromo-5-iodophenyl)carbamoylamino]butanoic acid is CC[C@@H](NC(=O)Nc1cc(I)ccc1Br)C(=O)O.
What is the InChIKey of (2R)-2-[(2-bromo-5-iodophenyl)carbamoylamino]butanoic acid?
The InChIKey is AKFVESKAJFMVBK-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H12BrIN2O3/c1-2-8(10(16)17)14-11(18)15-9-5-6(13)3-4-7(9)12/h3-5,8H,2H2,1H3,(H,16,17)(H2,14,15,18)/t8-/m1/s1.
What are the key properties of (2R)-2-[(2-bromo-5-iodophenyl)carbamoylamino]butanoic acid?
(2R)-2-[(2-bromo-5-iodophenyl)carbamoylamino]butanoic acid has a molecular weight of 427.04 g/mol, XLogP of 3.04, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-bromo-5-iodophenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 114260779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).