(2R)-2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-3-methylbutanoic acid

C14H18BrNO5S — CID 119368324

IUPAC(2R)-2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CS(=O)(=O)Cc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C14H18BrNO5S/c1-9(2)13(14(18)19)16-12(17)8-22(20,21)7-10-4-3-5-11(15)6-10/h3-6,9,13H,7-8H2,1-2H3,(H,16,17)(H,18,19)/t13-/m1/s1
InChIKeyIJGLZOSJYVAWJS-CYBMUJFWSA-N
MW392.27 g/mol
LogP1.59
Rot. Bonds7

About (2R)-2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-3-methylbutanoic acid

(2R)-2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-3-methylbutanoic acid (PubChem CID 119368324) has the molecular formula C14H18BrNO5S and a molecular weight of 392.27 g/mol. Its IUPAC name is (2R)-2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-3-methylbutanoic acid
PubChem CID119368324
Molecular FormulaC14H18BrNO5S
Molecular Weight392.27 g/mol
Exact Mass391.01
IUPAC Name(2R)-2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CS(=O)(=O)Cc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C14H18BrNO5S/c1-9(2)13(14(18)19)16-12(17)8-22(20,21)7-10-4-3-5-11(15)6-10/h3-6,9,13H,7-8H2,1-2H3,(H,16,17)(H,18,19)/t13-/m1/s1
InChIKeyIJGLZOSJYVAWJS-CYBMUJFWSA-N
XLogP1.59
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-bromophenyl)methylsulfonylamino]-3-methylbutanoic acid
CID 122067840
2-[(3-bromophenyl)methylsulfonyl]acetic acid
CID 24709843
N-(1-amino-4-methylpentan-2-yl)-2-[(3-bromophenyl)methylsulfonyl]acetamide;hydrochloride
CID 119587419
(2S)-2-[(3-bromophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 30070773
N-(2-aminoethyl)-2-[(3-bromophenyl)methylsulfonyl]acetamide
CID 119384113
N-(1-amino-2,3-dimethylbutan-2-yl)-2-[(3-bromophenyl)methylsulfonyl]acetamide;hydrochloride
CID 119607578
2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 61416271
2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-N-propan-2-ylbenzamide
CID 52741726
2-[(3-bromophenyl)methylsulfonyl]-N-(4-methylphenyl)acetamide
CID 7731168
N'-benzyl-2-[(3-bromophenyl)methylsulfonyl]-N'-phenylacetohydrazide
CID 60573595
N-(3-aminopropyl)-2-[(3-bromophenyl)methylsulfonyl]acetamide;hydrochloride
CID 119407314
2-[[2-(3-bromophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 3530351

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-3-methylbutanoic acid (CID 119368324) is (2R)-2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)CS(=O)(=O)Cc1cccc(Br)c1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-3-methylbutanoic acid?
The InChIKey is IJGLZOSJYVAWJS-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H18BrNO5S/c1-9(2)13(14(18)19)16-12(17)8-22(20,21)7-10-4-3-5-11(15)6-10/h3-6,9,13H,7-8H2,1-2H3,(H,16,17)(H,18,19)/t13-/m1/s1.
What are the key properties of (2R)-2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-3-methylbutanoic acid?
(2R)-2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 392.27 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 119368324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).