(2S)-2-[2-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hydrazinyl]-3-hydroxypropanoic acid

C12H17N3O5 — CID 91120365

About (2S)-2-[2-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hydrazinyl]-3-hydroxypropanoic acid

(2S)-2-[2-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hydrazinyl]-3-hydroxypropanoic acid (PubChem CID 91120365) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is (2S)-2-[2-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hydrazinyl]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hydrazinyl]-3-hydroxypropanoic acid
• PubChem CID: 91120365
• Molecular Formula: C12H17N3O5
• Molecular Weight: 283.28 g/mol
• Exact Mass: 283.12
• IUPAC Name: (2S)-2-[2-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hydrazinyl]-3-hydroxypropanoic acid
• SMILES: NC(=O)C(Cc1ccc(O)cc1)NN[C@@H](CO)C(=O)O
• InChI: InChI=1S/C12H17N3O5/c13-11(18)9(14-15-10(6-16)12(19)20)5-7-1-3-8(17)4-2-7/h1-4,9-10,14-17H,5-6H2,(H2,13,18)(H,19,20)/t9?,10-/m0/s1
• InChIKey: WEUFYYQLYDBGEM-AXDSSHIGSA-N
• XLogP: -1.67
• TPSA: 144.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	283.28
LogP ≤ 5	-1.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hydrazinyl]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[2-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hydrazinyl]-3-hydroxypropanoic acid (CID 91120365) is (2S)-2-[2-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hydrazinyl]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[2-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hydrazinyl]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[2-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hydrazinyl]-3-hydroxypropanoic acid is NC(=O)C(Cc1ccc(O)cc1)NN[C@@H](CO)C(=O)O.

What is the InChIKey of (2S)-2-[2-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hydrazinyl]-3-hydroxypropanoic acid?

The InChIKey is WEUFYYQLYDBGEM-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H17N3O5/c13-11(18)9(14-15-10(6-16)12(19)20)5-7-1-3-8(17)4-2-7/h1-4,9-10,14-17H,5-6H2,(H2,13,18)(H,19,20)/t9?,10-/m0/s1.

What are the key properties of (2S)-2-[2-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hydrazinyl]-3-hydroxypropanoic acid?

(2S)-2-[2-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hydrazinyl]-3-hydroxypropanoic acid has a molecular weight of 283.28 g/mol, XLogP of -1.67, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hydrazinyl]-3-hydroxypropanoic acid is sourced from PubChem (CID 91120365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).