(2R)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylbutanedioic acid

C12H12BrNO5S — CID 2650282

IUPAC(2R)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylbutanedioic acid
SMILESO=C(O)C[C@@H](SCC(=O)Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C12H12BrNO5S/c13-7-1-3-8(4-2-7)14-10(15)6-20-9(12(18)19)5-11(16)17/h1-4,9H,5-6H2,(H,14,15)(H,16,17)(H,18,19)/t9-/m1/s1
InChIKeyZHNSKKAECWOWAJ-SECBINFHSA-N
MW362.20 g/mol
LogP2.05
Rot. Bonds7

About (2R)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylbutanedioic acid

(2R)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylbutanedioic acid (PubChem CID 2650282) has the molecular formula C12H12BrNO5S and a molecular weight of 362.20 g/mol. Its IUPAC name is (2R)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylbutanedioic acid.

Molecular Properties

Compound Name(2R)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylbutanedioic acid
PubChem CID2650282
Molecular FormulaC12H12BrNO5S
Molecular Weight362.20 g/mol
Exact Mass360.96
IUPAC Name(2R)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylbutanedioic acid
SMILESO=C(O)C[C@@H](SCC(=O)Nc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C12H12BrNO5S/c13-7-1-3-8(4-2-7)14-10(15)6-20-9(12(18)19)5-11(16)17/h1-4,9H,5-6H2,(H,14,15)(H,16,17)(H,18,19)/t9-/m1/s1
InChIKeyZHNSKKAECWOWAJ-SECBINFHSA-N
XLogP2.05
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.20
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylbutanedioic acid
CID 4969700
2-(2-anilino-2-oxoethyl)sulfanylbutanedioic acid
CID 4969701
2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 105353894
2-[2-(4-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-bromophenyl)acetamide
CID 3567894
(2S)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate
CID 9484334
(2S)-N-(4-bromophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 7730383
4-(4-bromoanilino)-4-oxobutanoic acid
CID 2828913
N-(4-bromophenyl)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 4535489
S-[2-(4-bromoanilino)-2-oxoethyl] carbamothioate
CID 873458
(2R)-2-(2-anilino-2-oxoethyl)sulfanylhexanoic acid
CID 2219605
4-(4-bromoanilino)-2-(4-methylpiperazin-1-yl)-4-oxobutanoic acid
CID 18581210
N-(4-bromophenyl)-2-(2-fluorophenyl)sulfanylacetamide
CID 2591716

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylbutanedioic acid?
The IUPAC name of (2R)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylbutanedioic acid (CID 2650282) is (2R)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylbutanedioic acid.
What is the SMILES notation for (2R)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylbutanedioic acid?
The canonical SMILES for (2R)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylbutanedioic acid is O=C(O)C[C@@H](SCC(=O)Nc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of (2R)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylbutanedioic acid?
The InChIKey is ZHNSKKAECWOWAJ-SECBINFHSA-N. The full InChI is InChI=1S/C12H12BrNO5S/c13-7-1-3-8(4-2-7)14-10(15)6-20-9(12(18)19)5-11(16)17/h1-4,9H,5-6H2,(H,14,15)(H,16,17)(H,18,19)/t9-/m1/s1.
What are the key properties of (2R)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylbutanedioic acid?
(2R)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylbutanedioic acid has a molecular weight of 362.20 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(4-bromoanilino)-2-oxoethyl]sulfanylbutanedioic acid is sourced from PubChem (CID 2650282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).