(2S)-2-amino-3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid

C12H15BrN2O3S — CID 107773387

IUPAC(2S)-2-amino-3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCc1ccc(NC(=O)CSC[C@@H](N)C(=O)O)c(Br)c1
InChIInChI=1S/C12H15BrN2O3S/c1-7-2-3-10(8(13)4-7)15-11(16)6-19-5-9(14)12(17)18/h2-4,9H,5-6,14H2,1H3,(H,15,16)(H,17,18)/t9-/m1/s1
InChIKeyVKXYFORHITUFCI-SECBINFHSA-N
MW347.23 g/mol
LogP1.84
Rot. Bonds6

About (2S)-2-amino-3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid

(2S)-2-amino-3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 107773387) has the molecular formula C12H15BrN2O3S and a molecular weight of 347.23 g/mol. Its IUPAC name is (2S)-2-amino-3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID107773387
Molecular FormulaC12H15BrN2O3S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC Name(2S)-2-amino-3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESCc1ccc(NC(=O)CSC[C@@H](N)C(=O)O)c(Br)c1
InChIInChI=1S/C12H15BrN2O3S/c1-7-2-3-10(8(13)4-7)15-11(16)6-19-5-9(14)12(17)18/h2-4,9H,5-6,14H2,1H3,(H,15,16)(H,17,18)/t9-/m1/s1
InChIKeyVKXYFORHITUFCI-SECBINFHSA-N
XLogP1.84
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-bromo-4-methylphenyl)-2-(2-methylpropylsulfanyl)acetamide
CID 78760934
2-amino-3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43385259
2-amino-3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43385235
2-amino-3-(2-bromo-4-methylanilino)propanoic acid
CID 103231660
2-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 81223180
N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
2-amino-3-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43385271
2-(2-amino-5-bromophenyl)sulfanyl-N-(2-bromo-4-methylphenyl)acetamide
CID 79519578
2-amino-3-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43385247
N'-(2-bromo-4-methylphenyl)-2-methylbutanediamide
CID 82124662
N-(2-amino-4-methylphenyl)-2-(2,3-dihydroxypropylsulfanyl)acetamide
CID 79681828
(2S,3S)-2-[[2-(2-bromo-4-methylanilino)-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122099823

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid (CID 107773387) is (2S)-2-amino-3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid is Cc1ccc(NC(=O)CSC[C@@H](N)C(=O)O)c(Br)c1.
What is the InChIKey of (2S)-2-amino-3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is VKXYFORHITUFCI-SECBINFHSA-N. The full InChI is InChI=1S/C12H15BrN2O3S/c1-7-2-3-10(8(13)4-7)15-11(16)6-19-5-9(14)12(17)18/h2-4,9H,5-6,14H2,1H3,(H,15,16)(H,17,18)/t9-/m1/s1.
What are the key properties of (2S)-2-amino-3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid?
(2S)-2-amino-3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 347.23 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[2-(2-bromo-4-methylanilino)-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 107773387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).