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

C12H16N2O3 — CID 942396

IUPACmethyl (2S)-2-[(3-methylphenyl)carbamoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)Nc1cccc(C)c1
InChIInChI=1S/C12H16N2O3/c1-8-5-4-6-10(7-8)14-12(16)13-9(2)11(15)17-3/h4-7,9H,1-3H3,(H2,13,14,16)/t9-/m0/s1
InChIKeyCIUXRKDRADZQQM-VIFPVBQESA-N
MW236.27 g/mol
LogP1.68
Rot. Bonds3

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

methyl (2S)-2-[(3-methylphenyl)carbamoylamino]propanoate (PubChem CID 942396) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl (2S)-2-[(3-methylphenyl)carbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-methylphenyl)carbamoylamino]propanoate
PubChem CID942396
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Namemethyl (2S)-2-[(3-methylphenyl)carbamoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)Nc1cccc(C)c1
InChIInChI=1S/C12H16N2O3/c1-8-5-4-6-10(7-8)14-12(16)13-9(2)11(15)17-3/h4-7,9H,1-3H3,(H2,13,14,16)/t9-/m0/s1
InChIKeyCIUXRKDRADZQQM-VIFPVBQESA-N
XLogP1.68
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.68
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-methylphenyl)carbamoylamino]propanoate?
The IUPAC name of methyl (2S)-2-[(3-methylphenyl)carbamoylamino]propanoate (CID 942396) is methyl (2S)-2-[(3-methylphenyl)carbamoylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(3-methylphenyl)carbamoylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[(3-methylphenyl)carbamoylamino]propanoate is COC(=O)[C@H](C)NC(=O)Nc1cccc(C)c1.
What is the InChIKey of methyl (2S)-2-[(3-methylphenyl)carbamoylamino]propanoate?
The InChIKey is CIUXRKDRADZQQM-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8-5-4-6-10(7-8)14-12(16)13-9(2)11(15)17-3/h4-7,9H,1-3H3,(H2,13,14,16)/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[(3-methylphenyl)carbamoylamino]propanoate?
methyl (2S)-2-[(3-methylphenyl)carbamoylamino]propanoate has a molecular weight of 236.27 g/mol, XLogP of 1.68, 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-methylphenyl)carbamoylamino]propanoate is sourced from PubChem (CID 942396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).