2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5-bromobenzoic acid

C12H15BrN2O3S — CID 104908326

IUPAC2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5-bromobenzoic acid
SMILESCSCC[C@@H](N)C(=O)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C12H15BrN2O3S/c1-19-5-4-9(14)11(16)15-10-3-2-7(13)6-8(10)12(17)18/h2-3,6,9H,4-5,14H2,1H3,(H,15,16)(H,17,18)/t9-/m1/s1
InChIKeyURXJMISFXBARQY-SECBINFHSA-N
MW347.23 g/mol
LogP2.17
Rot. Bonds6

About 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5-bromobenzoic acid

2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5-bromobenzoic acid (PubChem CID 104908326) has the molecular formula C12H15BrN2O3S and a molecular weight of 347.23 g/mol. Its IUPAC name is 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5-bromobenzoic acid.

Molecular Properties

Compound Name2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5-bromobenzoic acid
PubChem CID104908326
Molecular FormulaC12H15BrN2O3S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC Name2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5-bromobenzoic acid
SMILESCSCC[C@@H](N)C(=O)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C12H15BrN2O3S/c1-19-5-4-9(14)11(16)15-10-3-2-7(13)6-8(10)12(17)18/h2-3,6,9H,4-5,14H2,1H3,(H,15,16)(H,17,18)/t9-/m1/s1
InChIKeyURXJMISFXBARQY-SECBINFHSA-N
XLogP2.17
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 ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-amino-2-methylbutanoyl)amino]-5-bromobenzoic acid
CID 113416305
(2S)-2-amino-N-(6-bromonaphthalen-2-yl)-4-methylsulfanylbutanamide
CID 81259945
3-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid
CID 104907066
2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methoxybenzoic acid
CID 104908879
(2R)-2-amino-N-(2-bromophenyl)-4-methylsulfanylbutanamide
CID 104906820
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid
CID 61162190
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-hydroxybenzoic acid
CID 107265156
4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylbenzoic acid
CID 104908297
(2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide
CID 119322093
2-[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]acetic acid
CID 62535735
methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate
CID 104907008
(2S)-2-amino-N-(2-fluoro-4-methylphenyl)-4-methylsulfanylbutanamide
CID 61148606

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5-bromobenzoic acid?
The IUPAC name of 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5-bromobenzoic acid (CID 104908326) is 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5-bromobenzoic acid.
What is the SMILES notation for 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5-bromobenzoic acid?
The canonical SMILES for 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5-bromobenzoic acid is CSCC[C@@H](N)C(=O)Nc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5-bromobenzoic acid?
The InChIKey is URXJMISFXBARQY-SECBINFHSA-N. The full InChI is InChI=1S/C12H15BrN2O3S/c1-19-5-4-9(14)11(16)15-10-3-2-7(13)6-8(10)12(17)18/h2-3,6,9H,4-5,14H2,1H3,(H,15,16)(H,17,18)/t9-/m1/s1.
What are the key properties of 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5-bromobenzoic acid?
2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5-bromobenzoic acid has a molecular weight of 347.23 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5-bromobenzoic acid is sourced from PubChem (CID 104908326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).