4-[(1S)-1,2-diaminoethyl]benzene-1,3-dicarboxylic acid

C10H12N2O4 — CID 66517521

IUPAC4-[(1S)-1,2-diaminoethyl]benzene-1,3-dicarboxylic acid
SMILESNC[C@@H](N)c1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C10H12N2O4/c11-4-8(12)6-2-1-5(9(13)14)3-7(6)10(15)16/h1-3,8H,4,11-12H2,(H,13,14)(H,15,16)/t8-/m1/s1
InChIKeyNVARGMUONLIPDD-MRVPVSSYSA-N
MW224.22 g/mol
LogP0.04
Rot. Bonds4

About 4-[(1S)-1,2-diaminoethyl]benzene-1,3-dicarboxylic acid

4-[(1S)-1,2-diaminoethyl]benzene-1,3-dicarboxylic acid (PubChem CID 66517521) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is 4-[(1S)-1,2-diaminoethyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[(1S)-1,2-diaminoethyl]benzene-1,3-dicarboxylic acid
PubChem CID66517521
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name4-[(1S)-1,2-diaminoethyl]benzene-1,3-dicarboxylic acid
SMILESNC[C@@H](N)c1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C10H12N2O4/c11-4-8(12)6-2-1-5(9(13)14)3-7(6)10(15)16/h1-3,8H,4,11-12H2,(H,13,14)(H,15,16)/t8-/m1/s1
InChIKeyNVARGMUONLIPDD-MRVPVSSYSA-N
XLogP0.04
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1,2-diaminoethyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[(1S)-1,2-diaminoethyl]benzene-1,3-dicarboxylic acid (CID 66517521) is 4-[(1S)-1,2-diaminoethyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[(1S)-1,2-diaminoethyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[(1S)-1,2-diaminoethyl]benzene-1,3-dicarboxylic acid is NC[C@@H](N)c1ccc(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4-[(1S)-1,2-diaminoethyl]benzene-1,3-dicarboxylic acid?
The InChIKey is NVARGMUONLIPDD-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H12N2O4/c11-4-8(12)6-2-1-5(9(13)14)3-7(6)10(15)16/h1-3,8H,4,11-12H2,(H,13,14)(H,15,16)/t8-/m1/s1.
What are the key properties of 4-[(1S)-1,2-diaminoethyl]benzene-1,3-dicarboxylic acid?
4-[(1S)-1,2-diaminoethyl]benzene-1,3-dicarboxylic acid has a molecular weight of 224.22 g/mol, XLogP of 0.04, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1,2-diaminoethyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 66517521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).