(2S)-2-amino-3-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid

C13H17BrN2O3S — CID 106442978

IUPAC(2S)-2-amino-3-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)(SCC(=O)Nc1cccc(Br)c1)[C@@H](N)C(=O)O
InChIInChI=1S/C13H17BrN2O3S/c1-13(2,11(15)12(18)19)20-7-10(17)16-9-5-3-4-8(14)6-9/h3-6,11H,7,15H2,1-2H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyFUUUQSXXAQZNJT-NSHDSACASA-N
MW361.26 g/mol
LogP2.31
Rot. Bonds6

About (2S)-2-amino-3-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid

(2S)-2-amino-3-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid (PubChem CID 106442978) has the molecular formula C13H17BrN2O3S and a molecular weight of 361.26 g/mol. Its IUPAC name is (2S)-2-amino-3-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
PubChem CID106442978
Molecular FormulaC13H17BrN2O3S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC Name(2S)-2-amino-3-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
SMILESCC(C)(SCC(=O)Nc1cccc(Br)c1)[C@@H](N)C(=O)O
InChIInChI=1S/C13H17BrN2O3S/c1-13(2,11(15)12(18)19)20-7-10(17)16-9-5-3-4-8(14)6-9/h3-6,11H,7,15H2,1-2H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyFUUUQSXXAQZNJT-NSHDSACASA-N
XLogP2.31
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-[2-(4-bromo-3-methylanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106443492
N-(3-bromophenyl)-3,3-dimethylbutanamide
CID 842233
(2S)-2-amino-N-(3-bromophenyl)-3,3-dimethylbutanamide;hydrochloride
CID 119670393
3-[(2-tert-butylsulfanylacetyl)amino]benzoic acid
CID 28778973
N'-(3-bromophenyl)-N-phenylpropanediamide
CID 108952873
2-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 52736699
2-(2-amino-5-methylphenyl)sulfanyl-N-(3-bromophenyl)acetamide
CID 79142821
N-(3-bromophenyl)-2-(3-methylbutylamino)acetamide
CID 28576518
N-(3-bromophenyl)-4-methyl-3-oxopentanamide
CID 134357858
N-(3-bromophenyl)-2,2-dimethylbutanamide
CID 670009
2-[(3-bromophenyl)carbamoylamino]pentanoic acid
CID 61191177
N-(3-bromophenyl)-2-[(3-hydroxy-2,2-dimethylpropyl)amino]acetamide
CID 113293844

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid (CID 106442978) is (2S)-2-amino-3-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid is CC(C)(SCC(=O)Nc1cccc(Br)c1)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
The InChIKey is FUUUQSXXAQZNJT-NSHDSACASA-N. The full InChI is InChI=1S/C13H17BrN2O3S/c1-13(2,11(15)12(18)19)20-7-10(17)16-9-5-3-4-8(14)6-9/h3-6,11H,7,15H2,1-2H3,(H,16,17)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-3-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid?
(2S)-2-amino-3-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid has a molecular weight of 361.26 g/mol, XLogP of 2.31, 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-(3-bromoanilino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 106442978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).