(2-bromophenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate

C20H22BrNO4 — CID 7568597

IUPAC(2-bromophenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(C(=O)N[C@H](C(=O)OCc2ccccc2Br)C(C)C)cc1
InChIInChI=1S/C20H22BrNO4/c1-13(2)18(20(24)26-12-15-6-4-5-7-17(15)21)22-19(23)14-8-10-16(25-3)11-9-14/h4-11,13,18H,12H2,1-3H3,(H,22,23)/t18-/m0/s1
InChIKeyKJKYUTXHQQFVJL-SFHVURJKSA-N
MW420.30 g/mol
LogP3.96
Rot. Bonds7

About (2-bromophenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate

(2-bromophenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 7568597) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is (2-bromophenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(2-bromophenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
PubChem CID7568597
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC Name(2-bromophenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(C(=O)N[C@H](C(=O)OCc2ccccc2Br)C(C)C)cc1
InChIInChI=1S/C20H22BrNO4/c1-13(2)18(20(24)26-12-15-6-4-5-7-17(15)21)22-19(23)14-8-10-16(25-3)11-9-14/h4-11,13,18H,12H2,1-3H3,(H,22,23)/t18-/m0/s1
InChIKeyKJKYUTXHQQFVJL-SFHVURJKSA-N
XLogP3.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568431
methyl 4-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]oxymethyl]benzoate
CID 7568295
(2-amino-2-oxoethyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568293
(2-cyanophenyl)methyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8880087
(2-fluorophenyl)methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55305874
benzyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8879997
(2-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 24566770
(4-acetylphenyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 9138538
(4-cyanophenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568289
N-[(2S)-1-[(2-bromophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 31215288
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568541
(4-methoxyphenyl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 16577363

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of (2-bromophenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate (CID 7568597) is (2-bromophenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for (2-bromophenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for (2-bromophenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate is COc1ccc(C(=O)N[C@H](C(=O)OCc2ccccc2Br)C(C)C)cc1.
What is the InChIKey of (2-bromophenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is KJKYUTXHQQFVJL-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-13(2)18(20(24)26-12-15-6-4-5-7-17(15)21)22-19(23)14-8-10-16(25-3)11-9-14/h4-11,13,18H,12H2,1-3H3,(H,22,23)/t18-/m0/s1.
What are the key properties of (2-bromophenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
(2-bromophenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 420.30 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 7568597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).