methyl (3S)-3-(4-bromophenyl)-3-[(2-cyanoacetyl)amino]propanoate

C13H13BrN2O3 — CID 99697994

IUPACmethyl (3S)-3-(4-bromophenyl)-3-[(2-cyanoacetyl)amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)CC#N)c1ccc(Br)cc1
InChIInChI=1S/C13H13BrN2O3/c1-19-13(18)8-11(16-12(17)6-7-15)9-2-4-10(14)5-3-9/h2-5,11H,6,8H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyNGDQNMLLGPVLKH-NSHDSACASA-N
MW325.16 g/mol
LogP2.08
Rot. Bonds5

About methyl (3S)-3-(4-bromophenyl)-3-[(2-cyanoacetyl)amino]propanoate

methyl (3S)-3-(4-bromophenyl)-3-[(2-cyanoacetyl)amino]propanoate (PubChem CID 99697994) has the molecular formula C13H13BrN2O3 and a molecular weight of 325.16 g/mol. Its IUPAC name is methyl (3S)-3-(4-bromophenyl)-3-[(2-cyanoacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(4-bromophenyl)-3-[(2-cyanoacetyl)amino]propanoate
PubChem CID99697994
Molecular FormulaC13H13BrN2O3
Molecular Weight325.16 g/mol
Exact Mass324.01
IUPAC Namemethyl (3S)-3-(4-bromophenyl)-3-[(2-cyanoacetyl)amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)CC#N)c1ccc(Br)cc1
InChIInChI=1S/C13H13BrN2O3/c1-19-13(18)8-11(16-12(17)6-7-15)9-2-4-10(14)5-3-9/h2-5,11H,6,8H2,1H3,(H,16,17)/t11-/m0/s1
InChIKeyNGDQNMLLGPVLKH-NSHDSACASA-N
XLogP2.08
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-3-[(2-cyanoacetyl)amino]-3-phenylpropanoate
CID 96917611
methyl (3S)-3-(4-bromophenyl)-3-[[2-(methylamino)acetyl]amino]propanoate
CID 124687173
methyl 3-(4-bromophenyl)-3-[(2-tert-butylsulfanylacetyl)amino]propanoate
CID 134015857
methyl (3R)-3-(3-acetyloxypropanoylamino)-3-(4-bromophenyl)propanoate
CID 96528487
methyl 3-(4-bromophenyl)-3-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoate
CID 51284399
methyl 3-(4-bromophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoate
CID 55440032
methyl 3-(4-bromophenyl)-3-[(5-chlorofuran-2-carbonyl)amino]propanoate
CID 51314456
methyl 3-(4-bromophenyl)-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]propanoate
CID 55430152
methyl 3-(4-bromophenyl)-3-(naphthalene-2-carbonylamino)propanoate
CID 134015803
(3R)-3-(4-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid
CID 97324036
ethyl 3-(3-aminopropanoylamino)-3-(4-bromophenyl)propanoate;hydrochloride
CID 119316759
methyl 3-(4-bromophenyl)-3-(oxane-4-carbonylamino)propanoate
CID 51256962

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(4-bromophenyl)-3-[(2-cyanoacetyl)amino]propanoate?
The IUPAC name of methyl (3S)-3-(4-bromophenyl)-3-[(2-cyanoacetyl)amino]propanoate (CID 99697994) is methyl (3S)-3-(4-bromophenyl)-3-[(2-cyanoacetyl)amino]propanoate.
What is the SMILES notation for methyl (3S)-3-(4-bromophenyl)-3-[(2-cyanoacetyl)amino]propanoate?
The canonical SMILES for methyl (3S)-3-(4-bromophenyl)-3-[(2-cyanoacetyl)amino]propanoate is COC(=O)C[C@H](NC(=O)CC#N)c1ccc(Br)cc1.
What is the InChIKey of methyl (3S)-3-(4-bromophenyl)-3-[(2-cyanoacetyl)amino]propanoate?
The InChIKey is NGDQNMLLGPVLKH-NSHDSACASA-N. The full InChI is InChI=1S/C13H13BrN2O3/c1-19-13(18)8-11(16-12(17)6-7-15)9-2-4-10(14)5-3-9/h2-5,11H,6,8H2,1H3,(H,16,17)/t11-/m0/s1.
What are the key properties of methyl (3S)-3-(4-bromophenyl)-3-[(2-cyanoacetyl)amino]propanoate?
methyl (3S)-3-(4-bromophenyl)-3-[(2-cyanoacetyl)amino]propanoate has a molecular weight of 325.16 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(4-bromophenyl)-3-[(2-cyanoacetyl)amino]propanoate is sourced from PubChem (CID 99697994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).