(2S)-2-amino-5-(5-bromo-2-sulfoanilino)-5-oxopentanoic acid

C11H13BrN2O6S — CID 45275790

IUPAC(2S)-2-amino-5-(5-bromo-2-sulfoanilino)-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)Nc1cc(Br)ccc1S(=O)(=O)O)C(=O)O
InChIInChI=1S/C11H13BrN2O6S/c12-6-1-3-9(21(18,19)20)8(5-6)14-10(15)4-2-7(13)11(16)17/h1,3,5,7H,2,4,13H2,(H,14,15)(H,16,17)(H,18,19,20)/t7-/m0/s1
InChIKeyFXWBQCJZTDUFOI-ZETCQYMHSA-N
MW381.20 g/mol
LogP0.83
Rot. Bonds6

About (2S)-2-amino-5-(5-bromo-2-sulfoanilino)-5-oxopentanoic acid

(2S)-2-amino-5-(5-bromo-2-sulfoanilino)-5-oxopentanoic acid (PubChem CID 45275790) has the molecular formula C11H13BrN2O6S and a molecular weight of 381.20 g/mol. Its IUPAC name is (2S)-2-amino-5-(5-bromo-2-sulfoanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(5-bromo-2-sulfoanilino)-5-oxopentanoic acid
PubChem CID45275790
Molecular FormulaC11H13BrN2O6S
Molecular Weight381.20 g/mol
Exact Mass379.97
IUPAC Name(2S)-2-amino-5-(5-bromo-2-sulfoanilino)-5-oxopentanoic acid
SMILESN[C@@H](CCC(=O)Nc1cc(Br)ccc1S(=O)(=O)O)C(=O)O
InChIInChI=1S/C11H13BrN2O6S/c12-6-1-3-9(21(18,19)20)8(5-6)14-10(15)4-2-7(13)11(16)17/h1,3,5,7H,2,4,13H2,(H,14,15)(H,16,17)(H,18,19,20)/t7-/m0/s1
InChIKeyFXWBQCJZTDUFOI-ZETCQYMHSA-N
XLogP0.83
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.20
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-(2-hydroxy-5-sulfoanilino)-5-oxopentanoic acid
CID 56967897
(2S)-2-amino-5-(4-hydroxy-3-sulfoanilino)-5-oxopentanoic acid
CID 123936352
2-amino-5-(3-chloro-4-methyl-5-sulfoanilino)-5-oxopentanoic acid
CID 54587968
4-amino-N-(5-bromo-2-fluorophenyl)pentanamide;hydrochloride
CID 120559836
(2S)-2-amino-5-[2-(fluoromethyl)anilino]-5-oxopentanoic acid
CID 139477651
2-[(5-amino-4-methylpentanoyl)amino]-4-bromobenzoic acid
CID 82012029
2-amino-4-(5-bromo-2-methoxyanilino)-4-oxobutanoic acid
CID 115180932
5-amino-N-(5-bromo-2-hydroxyphenyl)-4-methylpentanamide
CID 82688311
(2S)-2-amino-5-(4-fluoroanilino)-5-oxopentanoic acid
CID 101158514
(2S)-2-amino-N-[3-(5-bromo-2-methylanilino)-3-oxopropyl]-4-methylpentanamide
CID 119764254
N-(5-bromo-2-chlorophenyl)-4-hydroxypentanamide
CID 79192467
4-(5-bromo-2-hydroxyanilino)-4-oxobutanoic acid
CID 23822639

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-(5-bromo-2-sulfoanilino)-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-(5-bromo-2-sulfoanilino)-5-oxopentanoic acid (CID 45275790) is (2S)-2-amino-5-(5-bromo-2-sulfoanilino)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-(5-bromo-2-sulfoanilino)-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-(5-bromo-2-sulfoanilino)-5-oxopentanoic acid is N[C@@H](CCC(=O)Nc1cc(Br)ccc1S(=O)(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(5-bromo-2-sulfoanilino)-5-oxopentanoic acid?
The InChIKey is FXWBQCJZTDUFOI-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13BrN2O6S/c12-6-1-3-9(21(18,19)20)8(5-6)14-10(15)4-2-7(13)11(16)17/h1,3,5,7H,2,4,13H2,(H,14,15)(H,16,17)(H,18,19,20)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-5-(5-bromo-2-sulfoanilino)-5-oxopentanoic acid?
(2S)-2-amino-5-(5-bromo-2-sulfoanilino)-5-oxopentanoic acid has a molecular weight of 381.20 g/mol, XLogP of 0.83, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-(5-bromo-2-sulfoanilino)-5-oxopentanoic acid is sourced from PubChem (CID 45275790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).