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

C19H20BrNO3 — CID 8879997

IUPACbenzyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H20BrNO3/c1-13(2)17(19(23)24-12-14-6-4-3-5-7-14)21-18(22)15-8-10-16(20)11-9-15/h3-11,13,17H,12H2,1-2H3,(H,21,22)/t17-/m0/s1
InChIKeySFJWESFZJQMDHL-KRWDZBQOSA-N
MW390.28 g/mol
LogP3.95
Rot. Bonds6

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

benzyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate (PubChem CID 8879997) has the molecular formula C19H20BrNO3 and a molecular weight of 390.28 g/mol. Its IUPAC name is benzyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
PubChem CID8879997
Molecular FormulaC19H20BrNO3
Molecular Weight390.28 g/mol
Exact Mass389.06
IUPAC Namebenzyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C19H20BrNO3/c1-13(2)17(19(23)24-12-14-6-4-3-5-7-14)21-18(22)15-8-10-16(20)11-9-15/h3-11,13,17H,12H2,1-2H3,(H,21,22)/t17-/m0/s1
InChIKeySFJWESFZJQMDHL-KRWDZBQOSA-N
XLogP3.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
benzyl 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 6711148
(4-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848053
benzyl 2-benzamido-3-hydroxybutanoate
CID 14420261
(2-cyanophenyl)methyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8880087
(4-bromophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617139
benzyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 7531702
benzyl (2S)-3-methyl-2-(methylamino)butanoate
CID 7020231
benzyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate
CID 165166794
methyl 4-[[(2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoyl]oxymethyl]benzoate
CID 7568295
(4-fluorophenyl)methyl (2S)-2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 7564642
(3-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573218

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of benzyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate (CID 8879997) is benzyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for benzyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for benzyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccc(Br)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate?
The InChIKey is SFJWESFZJQMDHL-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20BrNO3/c1-13(2)17(19(23)24-12-14-6-4-3-5-7-14)21-18(22)15-8-10-16(20)11-9-15/h3-11,13,17H,12H2,1-2H3,(H,21,22)/t17-/m0/s1.
What are the key properties of benzyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate?
benzyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate has a molecular weight of 390.28 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 8879997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).