methyl (2S)-2-[(2-ethylphenyl)carbamoylamino]propanoate

C13H18N2O3 — CID 5389773

IUPACmethyl (2S)-2-[(2-ethylphenyl)carbamoylamino]propanoate
SMILESCCc1ccccc1NC(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C13H18N2O3/c1-4-10-7-5-6-8-11(10)15-13(17)14-9(2)12(16)18-3/h5-9H,4H2,1-3H3,(H2,14,15,17)/t9-/m0/s1
InChIKeyWXLMKJKZTMZMDF-VIFPVBQESA-N
MW250.30 g/mol
LogP1.93
Rot. Bonds4

About methyl (2S)-2-[(2-ethylphenyl)carbamoylamino]propanoate

methyl (2S)-2-[(2-ethylphenyl)carbamoylamino]propanoate (PubChem CID 5389773) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl (2S)-2-[(2-ethylphenyl)carbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-ethylphenyl)carbamoylamino]propanoate
PubChem CID5389773
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namemethyl (2S)-2-[(2-ethylphenyl)carbamoylamino]propanoate
SMILESCCc1ccccc1NC(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C13H18N2O3/c1-4-10-7-5-6-8-11(10)15-13(17)14-9(2)12(16)18-3/h5-9H,4H2,1-3H3,(H2,14,15,17)/t9-/m0/s1
InChIKeyWXLMKJKZTMZMDF-VIFPVBQESA-N
XLogP1.93
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-ethylphenyl)carbamoylamino]propanoate?
The IUPAC name of methyl (2S)-2-[(2-ethylphenyl)carbamoylamino]propanoate (CID 5389773) is methyl (2S)-2-[(2-ethylphenyl)carbamoylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-ethylphenyl)carbamoylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[(2-ethylphenyl)carbamoylamino]propanoate is CCc1ccccc1NC(=O)N[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[(2-ethylphenyl)carbamoylamino]propanoate?
The InChIKey is WXLMKJKZTMZMDF-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18N2O3/c1-4-10-7-5-6-8-11(10)15-13(17)14-9(2)12(16)18-3/h5-9H,4H2,1-3H3,(H2,14,15,17)/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-ethylphenyl)carbamoylamino]propanoate?
methyl (2S)-2-[(2-ethylphenyl)carbamoylamino]propanoate has a molecular weight of 250.30 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-ethylphenyl)carbamoylamino]propanoate is sourced from PubChem (CID 5389773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).