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

C20H22BrNO3 — CID 7534292

IUPAC(4-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
SMILESCc1ccc(COC(=O)[C@@H](NC(=O)c2ccccc2Br)C(C)C)cc1
InChIInChI=1S/C20H22BrNO3/c1-13(2)18(22-19(23)16-6-4-5-7-17(16)21)20(24)25-12-15-10-8-14(3)9-11-15/h4-11,13,18H,12H2,1-3H3,(H,22,23)/t18-/m0/s1
InChIKeyKEXJYWTWCMHNRV-SFHVURJKSA-N
MW404.30 g/mol
LogP4.26
Rot. Bonds6

About (4-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate

(4-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate (PubChem CID 7534292) has the molecular formula C20H22BrNO3 and a molecular weight of 404.30 g/mol. Its IUPAC name is (4-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
PubChem CID7534292
Molecular FormulaC20H22BrNO3
Molecular Weight404.30 g/mol
Exact Mass403.08
IUPAC Name(4-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
SMILESCc1ccc(COC(=O)[C@@H](NC(=O)c2ccccc2Br)C(C)C)cc1
InChIInChI=1S/C20H22BrNO3/c1-13(2)18(22-19(23)16-6-4-5-7-17(16)21)20(24)25-12-15-10-8-14(3)9-11-15/h4-11,13,18H,12H2,1-3H3,(H,22,23)/t18-/m0/s1
InChIKeyKEXJYWTWCMHNRV-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

(2-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 24566770
(4-methylphenyl)methyl (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7568758
benzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 6711148
benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531702
methyl 4-[[(2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]oxymethyl]benzoate
CID 8848612
benzyl N-[(2S)-1-[2-(2-bromobenzoyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 27672142
[2-oxo-2-(propylamino)ethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 2599071
quinolin-8-ylmethyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 24576886
benzyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8879997
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
CID 98406447
methyl 2-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoate
CID 80979700

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of (4-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate (CID 7534292) is (4-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for (4-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for (4-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate is Cc1ccc(COC(=O)[C@@H](NC(=O)c2ccccc2Br)C(C)C)cc1.
What is the InChIKey of (4-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate?
The InChIKey is KEXJYWTWCMHNRV-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22BrNO3/c1-13(2)18(22-19(23)16-6-4-5-7-17(16)21)20(24)25-12-15-10-8-14(3)9-11-15/h4-11,13,18H,12H2,1-3H3,(H,22,23)/t18-/m0/s1.
What are the key properties of (4-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate?
(4-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 (4-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 7534292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).