methyl (2S)-2-[(4-bromobenzoyl)amino]-3,3-dimethyl-4-(methylsulfonimidoyl)butanoate

C15H21BrN2O4S — CID 44608042

IUPACmethyl (2S)-2-[(4-bromobenzoyl)amino]-3,3-dimethyl-4-(methylsulfonimidoyl)butanoate
SMILES[H]N=[S@](C)(=O)CC(C)(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C15H21BrN2O4S/c1-15(2,9-23(4,17)21)12(14(20)22-3)18-13(19)10-5-7-11(16)8-6-10/h5-8,12,17H,9H2,1-4H3,(H,18,19)/t12-,23-/m1/s1
InChIKeyAXMVQESFPDHLOW-SFDCACGMSA-N
MW405.31 g/mol
LogP2.42
Rot. Bonds6

About methyl (2S)-2-[(4-bromobenzoyl)amino]-3,3-dimethyl-4-(methylsulfonimidoyl)butanoate

methyl (2S)-2-[(4-bromobenzoyl)amino]-3,3-dimethyl-4-(methylsulfonimidoyl)butanoate (PubChem CID 44608042) has the molecular formula C15H21BrN2O4S and a molecular weight of 405.31 g/mol. Its IUPAC name is methyl (2S)-2-[(4-bromobenzoyl)amino]-3,3-dimethyl-4-(methylsulfonimidoyl)butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-bromobenzoyl)amino]-3,3-dimethyl-4-(methylsulfonimidoyl)butanoate
PubChem CID44608042
Molecular FormulaC15H21BrN2O4S
Molecular Weight405.31 g/mol
Exact Mass404.04
IUPAC Namemethyl (2S)-2-[(4-bromobenzoyl)amino]-3,3-dimethyl-4-(methylsulfonimidoyl)butanoate
SMILES[H]N=[S@](C)(=O)CC(C)(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C15H21BrN2O4S/c1-15(2,9-23(4,17)21)12(14(20)22-3)18-13(19)10-5-7-11(16)8-6-10/h5-8,12,17H,9H2,1-4H3,(H,18,19)/t12-,23-/m1/s1
InChIKeyAXMVQESFPDHLOW-SFDCACGMSA-N
XLogP2.42
TPSA96.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[(4-bromobenzoyl)amino]-3,3-dimethyl-4-(methylsulfonimidoyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-bromobenzoyl)amino]-3,3-dimethyl-4-(methylsulfonimidoyl)butanoate?
The IUPAC name of methyl (2S)-2-[(4-bromobenzoyl)amino]-3,3-dimethyl-4-(methylsulfonimidoyl)butanoate (CID 44608042) is methyl (2S)-2-[(4-bromobenzoyl)amino]-3,3-dimethyl-4-(methylsulfonimidoyl)butanoate.
What is the SMILES notation for methyl (2S)-2-[(4-bromobenzoyl)amino]-3,3-dimethyl-4-(methylsulfonimidoyl)butanoate?
The canonical SMILES for methyl (2S)-2-[(4-bromobenzoyl)amino]-3,3-dimethyl-4-(methylsulfonimidoyl)butanoate is [H]N=[S@](C)(=O)CC(C)(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(4-bromobenzoyl)amino]-3,3-dimethyl-4-(methylsulfonimidoyl)butanoate?
The InChIKey is AXMVQESFPDHLOW-SFDCACGMSA-N. The full InChI is InChI=1S/C15H21BrN2O4S/c1-15(2,9-23(4,17)21)12(14(20)22-3)18-13(19)10-5-7-11(16)8-6-10/h5-8,12,17H,9H2,1-4H3,(H,18,19)/t12-,23-/m1/s1.
What are the key properties of methyl (2S)-2-[(4-bromobenzoyl)amino]-3,3-dimethyl-4-(methylsulfonimidoyl)butanoate?
methyl (2S)-2-[(4-bromobenzoyl)amino]-3,3-dimethyl-4-(methylsulfonimidoyl)butanoate has a molecular weight of 405.31 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-bromobenzoyl)amino]-3,3-dimethyl-4-(methylsulfonimidoyl)butanoate is sourced from PubChem (CID 44608042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).