(2R)-2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid

C15H18BrNO3S — CID 104906047

IUPAC(2R)-2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)C1(c2ccc(Br)cc2)CC1)C(=O)O
InChIInChI=1S/C15H18BrNO3S/c1-21-9-6-12(13(18)19)17-14(20)15(7-8-15)10-2-4-11(16)5-3-10/h2-5,12H,6-9H2,1H3,(H,17,20)(H,18,19)/t12-/m1/s1
InChIKeyHLMXHEKJFDKKLN-GFCCVEGCSA-N
MW372.28 g/mol
LogP2.80
Rot. Bonds7

About (2R)-2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid

(2R)-2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 104906047) has the molecular formula C15H18BrNO3S and a molecular weight of 372.28 g/mol. Its IUPAC name is (2R)-2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID104906047
Molecular FormulaC15H18BrNO3S
Molecular Weight372.28 g/mol
Exact Mass371.02
IUPAC Name(2R)-2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)C1(c2ccc(Br)cc2)CC1)C(=O)O
InChIInChI=1S/C15H18BrNO3S/c1-21-9-6-12(13(18)19)17-14(20)15(7-8-15)10-2-4-11(16)5-3-10/h2-5,12H,6-9H2,1H3,(H,17,20)(H,18,19)/t12-/m1/s1
InChIKeyHLMXHEKJFDKKLN-GFCCVEGCSA-N
XLogP2.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.28
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 61152848
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 4888742
2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]pentanoic acid
CID 43630613
2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-3,3-dimethylbutanoic acid
CID 43467746
(2S)-4-hydroxy-2-[(1-phenylcyclopropanecarbonyl)amino]butanoic acid
CID 107822179
(2S)-2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]-4-hydroxybutanoic acid
CID 107824796
(2R)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906151
2-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]hexanoic acid
CID 115913511
(2R)-2-[[1-(4-bromophenyl)cyclobutanecarbonyl]amino]propanoic acid
CID 119243849
(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-4-methylsulfanylbutanoic acid
CID 61160012
2-[(1-phenylcyclobutanecarbonyl)amino]pentanoic acid
CID 43630836
(2R)-2-[(5-bromo-2-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 93302632

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid (CID 104906047) is (2R)-2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)C1(c2ccc(Br)cc2)CC1)C(=O)O.
What is the InChIKey of (2R)-2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is HLMXHEKJFDKKLN-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18BrNO3S/c1-21-9-6-12(13(18)19)17-14(20)15(7-8-15)10-2-4-11(16)5-3-10/h2-5,12H,6-9H2,1H3,(H,17,20)(H,18,19)/t12-/m1/s1.
What are the key properties of (2R)-2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 372.28 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104906047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).