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

C20H19BrN2O3 — CID 8880087

IUPAC(2-cyanophenyl)methyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)OCc1ccccc1C#N
InChIInChI=1S/C20H19BrN2O3/c1-13(2)18(23-19(24)14-7-9-17(21)10-8-14)20(25)26-12-16-6-4-3-5-15(16)11-22/h3-10,13,18H,12H2,1-2H3,(H,23,24)/t18-/m0/s1
InChIKeyDEFCTQLYNFKECQ-SFHVURJKSA-N
MW415.29 g/mol
LogP3.82
Rot. Bonds6

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

(2-cyanophenyl)methyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate (PubChem CID 8880087) has the molecular formula C20H19BrN2O3 and a molecular weight of 415.29 g/mol. Its IUPAC name is (2-cyanophenyl)methyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(2-cyanophenyl)methyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
PubChem CID8880087
Molecular FormulaC20H19BrN2O3
Molecular Weight415.29 g/mol
Exact Mass414.06
IUPAC Name(2-cyanophenyl)methyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)OCc1ccccc1C#N
InChIInChI=1S/C20H19BrN2O3/c1-13(2)18(23-19(24)14-7-9-17(21)10-8-14)20(25)26-12-16-6-4-3-5-15(16)11-22/h3-10,13,18H,12H2,1-2H3,(H,23,24)/t18-/m0/s1
InChIKeyDEFCTQLYNFKECQ-SFHVURJKSA-N
XLogP3.82
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8879997
(2-cyanophenyl)methyl 2-benzamidopropanoate
CID 42898245
(2-bromophenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568597
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
(2-fluorophenyl)methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55305874
benzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 6711148
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8880032
methyl (2S)-2-[(2-cyanobenzoyl)amino]-3-methylbutanoate
CID 134821296
(4-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848053
N-[1-[2-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 4312396
(2-methylphenyl)methyl (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 24566770
(4-cyanophenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568289

Frequently Asked Questions

What is the IUPAC name of (2-cyanophenyl)methyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of (2-cyanophenyl)methyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate (CID 8880087) is (2-cyanophenyl)methyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for (2-cyanophenyl)methyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for (2-cyanophenyl)methyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)OCc1ccccc1C#N.
What is the InChIKey of (2-cyanophenyl)methyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate?
The InChIKey is DEFCTQLYNFKECQ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19BrN2O3/c1-13(2)18(23-19(24)14-7-9-17(21)10-8-14)20(25)26-12-16-6-4-3-5-15(16)11-22/h3-10,13,18H,12H2,1-2H3,(H,23,24)/t18-/m0/s1.
What are the key properties of (2-cyanophenyl)methyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate?
(2-cyanophenyl)methyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate has a molecular weight of 415.29 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyanophenyl)methyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 8880087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).