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

C13H17BrN2O3 — CID 124687173

IUPACmethyl (3S)-3-(4-bromophenyl)-3-[[2-(methylamino)acetyl]amino]propanoate
SMILESCNCC(=O)N[C@@H](CC(=O)OC)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2O3/c1-15-8-12(17)16-11(7-13(18)19-2)9-3-5-10(14)6-4-9/h3-6,11,15H,7-8H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyRSJJBQOZWQTPNS-NSHDSACASA-N
MW329.19 g/mol
LogP1.39
Rot. Bonds6

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

methyl (3S)-3-(4-bromophenyl)-3-[[2-(methylamino)acetyl]amino]propanoate (PubChem CID 124687173) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is methyl (3S)-3-(4-bromophenyl)-3-[[2-(methylamino)acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(4-bromophenyl)-3-[[2-(methylamino)acetyl]amino]propanoate
PubChem CID124687173
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Namemethyl (3S)-3-(4-bromophenyl)-3-[[2-(methylamino)acetyl]amino]propanoate
SMILESCNCC(=O)N[C@@H](CC(=O)OC)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2O3/c1-15-8-12(17)16-11(7-13(18)19-2)9-3-5-10(14)6-4-9/h3-6,11,15H,7-8H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyRSJJBQOZWQTPNS-NSHDSACASA-N
XLogP1.39
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate
CID 119695221
methyl (3S)-3-(4-bromophenyl)-3-[(2-cyanoacetyl)amino]propanoate
CID 99697994
methyl 3-[[2-(methylamino)acetyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 120705825
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-[[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-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoate
CID 51284399
(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-(methylamino)acetyl]amino]propanoate?
The IUPAC name of methyl (3S)-3-(4-bromophenyl)-3-[[2-(methylamino)acetyl]amino]propanoate (CID 124687173) is methyl (3S)-3-(4-bromophenyl)-3-[[2-(methylamino)acetyl]amino]propanoate.
What is the SMILES notation for methyl (3S)-3-(4-bromophenyl)-3-[[2-(methylamino)acetyl]amino]propanoate?
The canonical SMILES for methyl (3S)-3-(4-bromophenyl)-3-[[2-(methylamino)acetyl]amino]propanoate is CNCC(=O)N[C@@H](CC(=O)OC)c1ccc(Br)cc1.
What is the InChIKey of methyl (3S)-3-(4-bromophenyl)-3-[[2-(methylamino)acetyl]amino]propanoate?
The InChIKey is RSJJBQOZWQTPNS-NSHDSACASA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-15-8-12(17)16-11(7-13(18)19-2)9-3-5-10(14)6-4-9/h3-6,11,15H,7-8H2,1-2H3,(H,16,17)/t11-/m0/s1.
What are the key properties of methyl (3S)-3-(4-bromophenyl)-3-[[2-(methylamino)acetyl]amino]propanoate?
methyl (3S)-3-(4-bromophenyl)-3-[[2-(methylamino)acetyl]amino]propanoate has a molecular weight of 329.19 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(4-bromophenyl)-3-[[2-(methylamino)acetyl]amino]propanoate is sourced from PubChem (CID 124687173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).