4-[4-[(2-aminoacetyl)amino]phenyl]-N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide

C18H21N5O4 — CID 87199616

About 4-[4-[(2-aminoacetyl)amino]phenyl]-N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide

4-[4-[(2-aminoacetyl)amino]phenyl]-N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide (PubChem CID 87199616) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is 4-[4-[(2-aminoacetyl)amino]phenyl]-N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[(2-aminoacetyl)amino]phenyl]-N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide
• PubChem CID: 87199616
• Molecular Formula: C18H21N5O4
• Molecular Weight: 371.40 g/mol
• Exact Mass: 371.16
• IUPAC Name: 4-[4-[(2-aminoacetyl)amino]phenyl]-N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide
• SMILES: NCC(=O)Nc1ccc(-c2ccc(C(=O)N[C@@H](CN)C(=O)NO)cc2)cc1
• InChI: InChI=1S/C18H21N5O4/c19-9-15(18(26)23-27)22-17(25)13-3-1-11(2-4-13)12-5-7-14(8-6-12)21-16(24)10-20/h1-8,15,27H,9-10,19-20H2,(H,21,24)(H,22,25)(H,23,26)/t15-/m0/s1
• InChIKey: XWWDHHHRWHCAJL-HNNXBMFYSA-N
• XLogP: -0.19
• TPSA: 159.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	371.40
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-aminoacetyl)amino]phenyl]-N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide?

The IUPAC name of 4-[4-[(2-aminoacetyl)amino]phenyl]-N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide (CID 87199616) is 4-[4-[(2-aminoacetyl)amino]phenyl]-N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide.

What is the SMILES notation for 4-[4-[(2-aminoacetyl)amino]phenyl]-N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide?

The canonical SMILES for 4-[4-[(2-aminoacetyl)amino]phenyl]-N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide is NCC(=O)Nc1ccc(-c2ccc(C(=O)N[C@@H](CN)C(=O)NO)cc2)cc1.

What is the InChIKey of 4-[4-[(2-aminoacetyl)amino]phenyl]-N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide?

The InChIKey is XWWDHHHRWHCAJL-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N5O4/c19-9-15(18(26)23-27)22-17(25)13-3-1-11(2-4-13)12-5-7-14(8-6-12)21-16(24)10-20/h1-8,15,27H,9-10,19-20H2,(H,21,24)(H,22,25)(H,23,26)/t15-/m0/s1.

What are the key properties of 4-[4-[(2-aminoacetyl)amino]phenyl]-N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide?

4-[4-[(2-aminoacetyl)amino]phenyl]-N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide has a molecular weight of 371.40 g/mol, XLogP of -0.19, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2-aminoacetyl)amino]phenyl]-N-[(2S)-3-amino-1-(hydroxyamino)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 87199616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).