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

C14H19BrN2O3S — CID 106443492

IUPAC(2S)-2-amino-3-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCc1cc(NC(=O)CSC(C)(C)[C@@H](N)C(=O)O)ccc1Br
InChIInChI=1S/C14H19BrN2O3S/c1-8-6-9(4-5-10(8)15)17-11(18)7-21-14(2,3)12(16)13(19)20/h4-6,12H,7,16H2,1-3H3,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeyVUVWHQOVUZICLE-LBPRGKRZSA-N
MW375.29 g/mol
LogP2.62
Rot. Bonds6

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

(2S)-2-amino-3-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid (PubChem CID 106443492) has the molecular formula C14H19BrN2O3S and a molecular weight of 375.29 g/mol. Its IUPAC name is (2S)-2-amino-3-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
PubChem CID106443492
Molecular FormulaC14H19BrN2O3S
Molecular Weight375.29 g/mol
Exact Mass374.03
IUPAC Name(2S)-2-amino-3-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCc1cc(NC(=O)CSC(C)(C)[C@@H](N)C(=O)O)ccc1Br
InChIInChI=1S/C14H19BrN2O3S/c1-8-6-9(4-5-10(8)15)17-11(18)7-21-14(2,3)12(16)13(19)20/h4-6,12H,7,16H2,1-3H3,(H,17,18)(H,19,20)/t12-/m0/s1
InChIKeyVUVWHQOVUZICLE-LBPRGKRZSA-N
XLogP2.62
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106442978
2-amino-N-(4-bromo-3-methylphenyl)-3,3-dimethylbutanamide
CID 76891825
2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]-2-ethylbutanoic acid
CID 79812941
2-[(4-bromo-3-methylphenyl)carbamoylamino]butanoic acid
CID 61182819
2-bromo-5-[(2-tert-butylsulfanylacetyl)amino]benzoic acid
CID 115295599
3-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 43466628
N-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexanamide
CID 43321101
N-(4-bromo-3-methylphenyl)-2-(2-chlorophenyl)sulfanylacetamide
CID 2498956
N-(4-bromo-3-methylphenyl)-2-(3,4-dimethylanilino)acetamide
CID 109007435
(2S)-N-(4-bromo-3-methylphenyl)-2-[(R)-ethylsulfinyl]propanamide
CID 97237997
N-(4-bromo-3-methylphenyl)-3-(ethylamino)butanamide
CID 62838768
(2S)-2-amino-N-[2-(4-bromo-3-methylanilino)-2-oxoethyl]-3-methylbutanamide
CID 81433320

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid (CID 106443492) is (2S)-2-amino-3-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid is Cc1cc(NC(=O)CSC(C)(C)[C@@H](N)C(=O)O)ccc1Br.
What is the InChIKey of (2S)-2-amino-3-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The InChIKey is VUVWHQOVUZICLE-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19BrN2O3S/c1-8-6-9(4-5-10(8)15)17-11(18)7-21-14(2,3)12(16)13(19)20/h4-6,12H,7,16H2,1-3H3,(H,17,18)(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-3-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
(2S)-2-amino-3-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid has a molecular weight of 375.29 g/mol, XLogP of 2.62, 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-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 106443492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).