[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate

C21H24BrN3O6S — CID 16564655

IUPAC[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
SMILESCC(OC(=O)[C@@H](NC(=O)c1ccccc1Br)C(C)C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H24BrN3O6S/c1-12(2)18(25-20(27)16-6-4-5-7-17(16)22)21(28)31-13(3)19(26)24-14-8-10-15(11-9-14)32(23,29)30/h4-13,18H,1-3H3,(H,24,26)(H,25,27)(H2,23,29,30)/t13?,18-/m0/s1
InChIKeyUVPUMFCWIWVDOF-UWBLVGDVSA-N
MW526.41 g/mol
LogP2.42
Rot. Bonds8

About [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate

[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate (PubChem CID 16564655) has the molecular formula C21H24BrN3O6S and a molecular weight of 526.41 g/mol. Its IUPAC name is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
PubChem CID16564655
Molecular FormulaC21H24BrN3O6S
Molecular Weight526.41 g/mol
Exact Mass525.06
IUPAC Name[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
SMILESCC(OC(=O)[C@@H](NC(=O)c1ccccc1Br)C(C)C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C21H24BrN3O6S/c1-12(2)18(25-20(27)16-6-4-5-7-17(16)22)21(28)31-13(3)19(26)24-14-8-10-15(11-9-14)32(23,29)30/h4-13,18H,1-3H3,(H,24,26)(H,25,27)(H2,23,29,30)/t13?,18-/m0/s1
InChIKeyUVPUMFCWIWVDOF-UWBLVGDVSA-N
XLogP2.42
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.41
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 41153036
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-bromobenzoate
CID 16539796
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 26194169
2-methoxy-N-[(2S)-3-methyl-1-oxo-1-(4-sulfamoylanilino)butan-2-yl]benzamide
CID 9034878
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 7573360
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531958
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 9400164
[(2S)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
CID 8847924
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2R)-2-phenoxypropanoate
CID 7833590
[1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 55935471
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-(2-hydroxyethylamino)benzoate
CID 55308815
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476764

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate (CID 16564655) is [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate is CC(OC(=O)[C@@H](NC(=O)c1ccccc1Br)C(C)C)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate?
The InChIKey is UVPUMFCWIWVDOF-UWBLVGDVSA-N. The full InChI is InChI=1S/C21H24BrN3O6S/c1-12(2)18(25-20(27)16-6-4-5-7-17(16)22)21(28)31-13(3)19(26)24-14-8-10-15(11-9-14)32(23,29)30/h4-13,18H,1-3H3,(H,24,26)(H,25,27)(H2,23,29,30)/t13?,18-/m0/s1.
What are the key properties of [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate?
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate has a molecular weight of 526.41 g/mol, XLogP of 2.42, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 16564655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).