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

C15H20BrNO4S — CID 44602388

IUPACmethyl (2S)-2-[(4-bromobenzoyl)amino]-3,3-dimethyl-4-[(R)-methylsulfinyl]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(Br)cc1)C(C)(C)C[S@@](C)=O
InChIInChI=1S/C15H20BrNO4S/c1-15(2,9-22(4)20)12(14(19)21-3)17-13(18)10-5-7-11(16)8-6-10/h5-8,12H,9H2,1-4H3,(H,17,18)/t12-,22-/m1/s1
InChIKeyOYQNOEHGWLWKMX-VERVWZFWSA-N
MW390.30 g/mol
LogP2.13
Rot. Bonds6

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

methyl (2S)-2-[(4-bromobenzoyl)amino]-3,3-dimethyl-4-[(R)-methylsulfinyl]butanoate (PubChem CID 44602388) has the molecular formula C15H20BrNO4S and a molecular weight of 390.30 g/mol. Its IUPAC name is methyl (2S)-2-[(4-bromobenzoyl)amino]-3,3-dimethyl-4-[(R)-methylsulfinyl]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-bromobenzoyl)amino]-3,3-dimethyl-4-[(R)-methylsulfinyl]butanoate
PubChem CID44602388
Molecular FormulaC15H20BrNO4S
Molecular Weight390.30 g/mol
Exact Mass389.03
IUPAC Namemethyl (2S)-2-[(4-bromobenzoyl)amino]-3,3-dimethyl-4-[(R)-methylsulfinyl]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(Br)cc1)C(C)(C)C[S@@](C)=O
InChIInChI=1S/C15H20BrNO4S/c1-15(2,9-22(4)20)12(14(19)21-3)17-13(18)10-5-7-11(16)8-6-10/h5-8,12H,9H2,1-4H3,(H,17,18)/t12-,22-/m1/s1
InChIKeyOYQNOEHGWLWKMX-VERVWZFWSA-N
XLogP2.13
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(S)-2-(2-Bromo-benzoylamino)-4-methylsulfanyl-butyric acid
CID 2487515
2-[(4-Bromophenyl)formamido]-4-(methylsulfanyl)butanoic acid
CID 3667623
2-[(2S)-2-[(3-bromobenzoyl)amino]-4-methylsulfanylbutanoyl]sulfanylacetic acid
CID 145981546
Methyl N-benzoyl-L-methionate
CID 99017
Glycine, N-(4-bromobenzoyl)-, methyl ester
CID 531406
2-[(2-Bromophenyl)formamido]-4-(methylsulfanyl)butanoic acid
CID 3847081
methyl (2R)-2-benzamido-3-methylsulfanylpropanoate
CID 145979874
N-Benzoyl-L-methionine methyl ester
CID 6993423
l-Leucine, N-(4-bromobenzoyl)-, methyl ester
CID 531408
l-Alanine, N-(4-bromobenzoyl)-, methyl ester
CID 531405
ethyl (3R)-2-(4-bromobenzoyl)-1,1-dioxo-1,5,2-dithiazepane-3-carboxylate
CID 53240215
methyl (2S)-2-[(4-bromobenzoyl)amino]butanoate
CID 163108516

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-bromobenzoyl)amino]-3,3-dimethyl-4-[(R)-methylsulfinyl]butanoate?
The IUPAC name of methyl (2S)-2-[(4-bromobenzoyl)amino]-3,3-dimethyl-4-[(R)-methylsulfinyl]butanoate (CID 44602388) is methyl (2S)-2-[(4-bromobenzoyl)amino]-3,3-dimethyl-4-[(R)-methylsulfinyl]butanoate.
What is the SMILES notation for methyl (2S)-2-[(4-bromobenzoyl)amino]-3,3-dimethyl-4-[(R)-methylsulfinyl]butanoate?
The canonical SMILES for methyl (2S)-2-[(4-bromobenzoyl)amino]-3,3-dimethyl-4-[(R)-methylsulfinyl]butanoate is COC(=O)[C@@H](NC(=O)c1ccc(Br)cc1)C(C)(C)C[S@@](C)=O.
What is the InChIKey of methyl (2S)-2-[(4-bromobenzoyl)amino]-3,3-dimethyl-4-[(R)-methylsulfinyl]butanoate?
The InChIKey is OYQNOEHGWLWKMX-VERVWZFWSA-N. The full InChI is InChI=1S/C15H20BrNO4S/c1-15(2,9-22(4)20)12(14(19)21-3)17-13(18)10-5-7-11(16)8-6-10/h5-8,12H,9H2,1-4H3,(H,17,18)/t12-,22-/m1/s1.
What are the key properties of methyl (2S)-2-[(4-bromobenzoyl)amino]-3,3-dimethyl-4-[(R)-methylsulfinyl]butanoate?
methyl (2S)-2-[(4-bromobenzoyl)amino]-3,3-dimethyl-4-[(R)-methylsulfinyl]butanoate has a molecular weight of 390.30 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-bromobenzoyl)amino]-3,3-dimethyl-4-[(R)-methylsulfinyl]butanoate is sourced from PubChem (CID 44602388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).