(2S)-2-acetamido-2-[4-(ethoxycarbonylamino)phenyl]acetic acid

C13H16N2O5 — CID 10850332

IUPAC(2S)-2-acetamido-2-[4-(ethoxycarbonylamino)phenyl]acetic acid
SMILESCCOC(=O)Nc1ccc([C@H](NC(C)=O)C(=O)O)cc1
InChIInChI=1S/C13H16N2O5/c1-3-20-13(19)15-10-6-4-9(5-7-10)11(12(17)18)14-8(2)16/h4-7,11H,3H2,1-2H3,(H,14,16)(H,15,19)(H,17,18)/t11-/m0/s1
InChIKeyLXZCEJOKBHKJLM-NSHDSACASA-N
MW280.28 g/mol
LogP1.52
Rot. Bonds5

About (2S)-2-acetamido-2-[4-(ethoxycarbonylamino)phenyl]acetic acid

(2S)-2-acetamido-2-[4-(ethoxycarbonylamino)phenyl]acetic acid (PubChem CID 10850332) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is (2S)-2-acetamido-2-[4-(ethoxycarbonylamino)phenyl]acetic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-2-[4-(ethoxycarbonylamino)phenyl]acetic acid
PubChem CID10850332
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name(2S)-2-acetamido-2-[4-(ethoxycarbonylamino)phenyl]acetic acid
SMILESCCOC(=O)Nc1ccc([C@H](NC(C)=O)C(=O)O)cc1
InChIInChI=1S/C13H16N2O5/c1-3-20-13(19)15-10-6-4-9(5-7-10)11(12(17)18)14-8(2)16/h4-7,11H,3H2,1-2H3,(H,14,16)(H,15,19)(H,17,18)/t11-/m0/s1
InChIKeyLXZCEJOKBHKJLM-NSHDSACASA-N
XLogP1.52
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-2-[4-(ethoxycarbonylamino)phenyl]acetic acid?
The IUPAC name of (2S)-2-acetamido-2-[4-(ethoxycarbonylamino)phenyl]acetic acid (CID 10850332) is (2S)-2-acetamido-2-[4-(ethoxycarbonylamino)phenyl]acetic acid.
What is the SMILES notation for (2S)-2-acetamido-2-[4-(ethoxycarbonylamino)phenyl]acetic acid?
The canonical SMILES for (2S)-2-acetamido-2-[4-(ethoxycarbonylamino)phenyl]acetic acid is CCOC(=O)Nc1ccc([C@H](NC(C)=O)C(=O)O)cc1.
What is the InChIKey of (2S)-2-acetamido-2-[4-(ethoxycarbonylamino)phenyl]acetic acid?
The InChIKey is LXZCEJOKBHKJLM-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O5/c1-3-20-13(19)15-10-6-4-9(5-7-10)11(12(17)18)14-8(2)16/h4-7,11H,3H2,1-2H3,(H,14,16)(H,15,19)(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-acetamido-2-[4-(ethoxycarbonylamino)phenyl]acetic acid?
(2S)-2-acetamido-2-[4-(ethoxycarbonylamino)phenyl]acetic acid has a molecular weight of 280.28 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-2-[4-(ethoxycarbonylamino)phenyl]acetic acid is sourced from PubChem (CID 10850332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).