methyl (2S)-2-[(3-bromophenyl)carbamoylamino]propanoate

C11H13BrN2O3 — CID 939623

IUPACmethyl (2S)-2-[(3-bromophenyl)carbamoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C11H13BrN2O3/c1-7(10(15)17-2)13-11(16)14-9-5-3-4-8(12)6-9/h3-7H,1-2H3,(H2,13,14,16)/t7-/m0/s1
InChIKeyFTKUFMRJUNNKFX-ZETCQYMHSA-N
MW301.14 g/mol
LogP2.13
Rot. Bonds3

About methyl (2S)-2-[(3-bromophenyl)carbamoylamino]propanoate

methyl (2S)-2-[(3-bromophenyl)carbamoylamino]propanoate (PubChem CID 939623) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is methyl (2S)-2-[(3-bromophenyl)carbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-bromophenyl)carbamoylamino]propanoate
PubChem CID939623
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC Namemethyl (2S)-2-[(3-bromophenyl)carbamoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C11H13BrN2O3/c1-7(10(15)17-2)13-11(16)14-9-5-3-4-8(12)6-9/h3-7H,1-2H3,(H2,13,14,16)/t7-/m0/s1
InChIKeyFTKUFMRJUNNKFX-ZETCQYMHSA-N
XLogP2.13
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-bromophenyl)carbamoylamino]propanoate?
The IUPAC name of methyl (2S)-2-[(3-bromophenyl)carbamoylamino]propanoate (CID 939623) is methyl (2S)-2-[(3-bromophenyl)carbamoylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(3-bromophenyl)carbamoylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[(3-bromophenyl)carbamoylamino]propanoate is COC(=O)[C@H](C)NC(=O)Nc1cccc(Br)c1.
What is the InChIKey of methyl (2S)-2-[(3-bromophenyl)carbamoylamino]propanoate?
The InChIKey is FTKUFMRJUNNKFX-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c1-7(10(15)17-2)13-11(16)14-9-5-3-4-8(12)6-9/h3-7H,1-2H3,(H2,13,14,16)/t7-/m0/s1.
What are the key properties of methyl (2S)-2-[(3-bromophenyl)carbamoylamino]propanoate?
methyl (2S)-2-[(3-bromophenyl)carbamoylamino]propanoate has a molecular weight of 301.14 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3-bromophenyl)carbamoylamino]propanoate is sourced from PubChem (CID 939623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).