(2R)-2-amino-N-(2,4-dibromo-5-methoxyphenyl)-4-methylsulfanylbutanamide

C12H16Br2N2O2S — CID 103413900

IUPAC(2R)-2-amino-N-(2,4-dibromo-5-methoxyphenyl)-4-methylsulfanylbutanamide
SMILESCOc1cc(NC(=O)[C@H](N)CCSC)c(Br)cc1Br
InChIInChI=1S/C12H16Br2N2O2S/c1-18-11-6-10(7(13)5-8(11)14)16-12(17)9(15)3-4-19-2/h5-6,9H,3-4,15H2,1-2H3,(H,16,17)/t9-/m1/s1
InChIKeyBWHPLXSGQAGKML-SECBINFHSA-N
MW412.15 g/mol
LogP3.24
Rot. Bonds6

About (2R)-2-amino-N-(2,4-dibromo-5-methoxyphenyl)-4-methylsulfanylbutanamide

(2R)-2-amino-N-(2,4-dibromo-5-methoxyphenyl)-4-methylsulfanylbutanamide (PubChem CID 103413900) has the molecular formula C12H16Br2N2O2S and a molecular weight of 412.15 g/mol. Its IUPAC name is (2R)-2-amino-N-(2,4-dibromo-5-methoxyphenyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-(2,4-dibromo-5-methoxyphenyl)-4-methylsulfanylbutanamide
PubChem CID103413900
Molecular FormulaC12H16Br2N2O2S
Molecular Weight412.15 g/mol
Exact Mass409.93
IUPAC Name(2R)-2-amino-N-(2,4-dibromo-5-methoxyphenyl)-4-methylsulfanylbutanamide
SMILESCOc1cc(NC(=O)[C@H](N)CCSC)c(Br)cc1Br
InChIInChI=1S/C12H16Br2N2O2S/c1-18-11-6-10(7(13)5-8(11)14)16-12(17)9(15)3-4-19-2/h5-6,9H,3-4,15H2,1-2H3,(H,16,17)/t9-/m1/s1
InChIKeyBWHPLXSGQAGKML-SECBINFHSA-N
XLogP3.24
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.15
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-amino-N-(2,4-dibromo-5-methoxyphenyl)-4-methylsulfanylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-N-(2-fluoro-4,5-dimethoxyphenyl)-4-methylsulfanylbutanamide
CID 119320409
2-amino-N-(2-bromo-4,5-dimethoxyphenyl)pentanamide;hydrochloride
CID 119301241
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-chloro-2-methoxybenzoic acid
CID 61162190
(2S)-2-amino-N-(4-fluoro-2-methoxyphenyl)-4-methylsulfanylbutanamide
CID 54967553
(2R)-2-amino-N-(2,4-dibromo-5-methoxyphenyl)-3,3-dimethylbutanamide
CID 103413783
(2R)-2-amino-N-(2-bromophenyl)-4-methylsulfanylbutanamide
CID 104906820
ethyl 4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-3-bromobenzoate
CID 104907184
methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate
CID 104907008
(2S)-2-amino-N-(4-chloro-3-methoxyphenyl)-4-methylsulfanylbutanamide
CID 107621717
2-amino-N-(2,4-dibromo-5-methoxyphenyl)acetamide
CID 103413499
methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-fluorobenzoate
CID 104907468
2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methoxybenzoic acid
CID 104908879

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-(2,4-dibromo-5-methoxyphenyl)-4-methylsulfanylbutanamide?
The IUPAC name of (2R)-2-amino-N-(2,4-dibromo-5-methoxyphenyl)-4-methylsulfanylbutanamide (CID 103413900) is (2R)-2-amino-N-(2,4-dibromo-5-methoxyphenyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2R)-2-amino-N-(2,4-dibromo-5-methoxyphenyl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2R)-2-amino-N-(2,4-dibromo-5-methoxyphenyl)-4-methylsulfanylbutanamide is COc1cc(NC(=O)[C@H](N)CCSC)c(Br)cc1Br.
What is the InChIKey of (2R)-2-amino-N-(2,4-dibromo-5-methoxyphenyl)-4-methylsulfanylbutanamide?
The InChIKey is BWHPLXSGQAGKML-SECBINFHSA-N. The full InChI is InChI=1S/C12H16Br2N2O2S/c1-18-11-6-10(7(13)5-8(11)14)16-12(17)9(15)3-4-19-2/h5-6,9H,3-4,15H2,1-2H3,(H,16,17)/t9-/m1/s1.
What are the key properties of (2R)-2-amino-N-(2,4-dibromo-5-methoxyphenyl)-4-methylsulfanylbutanamide?
(2R)-2-amino-N-(2,4-dibromo-5-methoxyphenyl)-4-methylsulfanylbutanamide has a molecular weight of 412.15 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-(2,4-dibromo-5-methoxyphenyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 103413900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).