(2S)-2-(ethoxycarbonylamino)-3-phenylpropanoic acid

C12H15NO4 — CID 2817957

IUPAC(2S)-2-(ethoxycarbonylamino)-3-phenylpropanoic acid
SMILESCCOC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO4/c1-2-17-12(16)13-10(11(14)15)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,16)(H,14,15)/t10-/m0/s1
InChIKeyYUBBGLSAFZJOMD-JTQLQIEISA-N
MW237.25 g/mol
LogP1.43
Rot. Bonds5

About (2S)-2-(ethoxycarbonylamino)-3-phenylpropanoic acid

(2S)-2-(ethoxycarbonylamino)-3-phenylpropanoic acid (PubChem CID 2817957) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (2S)-2-(ethoxycarbonylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(ethoxycarbonylamino)-3-phenylpropanoic acid
PubChem CID2817957
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(2S)-2-(ethoxycarbonylamino)-3-phenylpropanoic acid
SMILESCCOC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C12H15NO4/c1-2-17-12(16)13-10(11(14)15)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,16)(H,14,15)/t10-/m0/s1
InChIKeyYUBBGLSAFZJOMD-JTQLQIEISA-N
XLogP1.43
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(ethoxycarbonylamino)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(ethoxycarbonylamino)-3-phenylpropanoic acid (CID 2817957) is (2S)-2-(ethoxycarbonylamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(ethoxycarbonylamino)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(ethoxycarbonylamino)-3-phenylpropanoic acid is CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(ethoxycarbonylamino)-3-phenylpropanoic acid?
The InChIKey is YUBBGLSAFZJOMD-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15NO4/c1-2-17-12(16)13-10(11(14)15)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H,13,16)(H,14,15)/t10-/m0/s1.
What are the key properties of (2S)-2-(ethoxycarbonylamino)-3-phenylpropanoic acid?
(2S)-2-(ethoxycarbonylamino)-3-phenylpropanoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(ethoxycarbonylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 2817957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).