(4-bromophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate

C19H21BrN2O3 — CID 7617139

IUPAC(4-bromophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)OCc1ccc(Br)cc1
InChIInChI=1S/C19H21BrN2O3/c1-13(2)17(22-19(24)21-16-6-4-3-5-7-16)18(23)25-12-14-8-10-15(20)11-9-14/h3-11,13,17H,12H2,1-2H3,(H2,21,22,24)/t17-/m1/s1
InChIKeyUZGXZLIHWRSEDX-QGZVFWFLSA-N
MW405.29 g/mol
LogP4.34
Rot. Bonds6

About (4-bromophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate

(4-bromophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate (PubChem CID 7617139) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is (4-bromophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate.

Molecular Properties

Compound Name(4-bromophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
PubChem CID7617139
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC Name(4-bromophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)OCc1ccc(Br)cc1
InChIInChI=1S/C19H21BrN2O3/c1-13(2)17(22-19(24)21-16-6-4-3-5-7-16)18(23)25-12-14-8-10-15(20)11-9-14/h3-11,13,17H,12H2,1-2H3,(H2,21,22,24)/t17-/m1/s1
InChIKeyUZGXZLIHWRSEDX-QGZVFWFLSA-N
XLogP4.34
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4-nitrophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617131
(4-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848053
benzyl (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8879997
N-[1-(4-bromophenyl)propan-2-yl]-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 55717101
(2-amino-2-oxoethyl) (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617134
(2-chlorophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617147
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616948
[2-(benzylamino)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617252
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-methyl-2-(phenylcarbamoylamino)butanoate
CID 42899690
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616772
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616755
(5-chloro-2-methoxyphenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981667

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The IUPAC name of (4-bromophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate (CID 7617139) is (4-bromophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate.
What is the SMILES notation for (4-bromophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The canonical SMILES for (4-bromophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate is CC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)OCc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The InChIKey is UZGXZLIHWRSEDX-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H21BrN2O3/c1-13(2)17(22-19(24)21-16-6-4-3-5-7-16)18(23)25-12-14-8-10-15(20)11-9-14/h3-11,13,17H,12H2,1-2H3,(H2,21,22,24)/t17-/m1/s1.
What are the key properties of (4-bromophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate?
(4-bromophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate has a molecular weight of 405.29 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate is sourced from PubChem (CID 7617139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).