(2-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate

C20H22BrNO3 — CID 24566770

IUPAC(2-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
SMILESCc1ccccc1COC(=O)[C@@H](NC(=O)c1ccccc1Br)C(C)C
InChIInChI=1S/C20H22BrNO3/c1-13(2)18(22-19(23)16-10-6-7-11-17(16)21)20(24)25-12-15-9-5-4-8-14(15)3/h4-11,13,18H,12H2,1-3H3,(H,22,23)/t18-/m0/s1
InChIKeyNSSFGOJNLPJVHP-SFHVURJKSA-N
MW404.30 g/mol
LogP4.26
Rot. Bonds6

About (2-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate

(2-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate (PubChem CID 24566770) has the molecular formula C20H22BrNO3 and a molecular weight of 404.30 g/mol. Its IUPAC name is (2-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(2-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
PubChem CID24566770
Molecular FormulaC20H22BrNO3
Molecular Weight404.30 g/mol
Exact Mass403.08
IUPAC Name(2-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
SMILESCc1ccccc1COC(=O)[C@@H](NC(=O)c1ccccc1Br)C(C)C
InChIInChI=1S/C20H22BrNO3/c1-13(2)18(22-19(23)16-10-6-7-11-17(16)21)20(24)25-12-15-9-5-4-8-14(15)3/h4-11,13,18H,12H2,1-3H3,(H,22,23)/t18-/m0/s1
InChIKeyNSSFGOJNLPJVHP-SFHVURJKSA-N
XLogP4.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 7534292
quinolin-8-ylmethyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 24576886
(2-bromophenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568597
[2-oxo-2-(propylamino)ethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 2599071
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 40704678
benzyl N-[(2S)-1-[2-(2-bromobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 27672142
methyl 4-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]oxymethyl]benzoate
CID 8848612
[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
CID 98406447
N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-2-bromobenzamide
CID 17391425
methyl (2R)-2-[(2-ethylbenzoyl)amino]-3-methylbutanoate
CID 124596647
[2-(2-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8848617
2-(4-bromophenoxy)ethyl (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 18227253

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of (2-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate (CID 24566770) is (2-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for (2-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for (2-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate is Cc1ccccc1COC(=O)[C@@H](NC(=O)c1ccccc1Br)C(C)C.
What is the InChIKey of (2-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate?
The InChIKey is NSSFGOJNLPJVHP-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22BrNO3/c1-13(2)18(22-19(23)16-10-6-7-11-17(16)21)20(24)25-12-15-9-5-4-8-14(15)3/h4-11,13,18H,12H2,1-3H3,(H,22,23)/t18-/m0/s1.
What are the key properties of (2-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate?
(2-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate has a molecular weight of 404.30 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 24566770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).