2-[(2S)-1-amino-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

C27H24N4O4S — CID 139626864

About 2-[(2S)-1-amino-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

2-[(2S)-1-amino-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 139626864) has the molecular formula C27H24N4O4S and a molecular weight of 500.58 g/mol. Its IUPAC name is 2-[(2S)-1-amino-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S)-1-amino-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
• PubChem CID: 139626864
• Molecular Formula: C27H24N4O4S
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.15
• IUPAC Name: 2-[(2S)-1-amino-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
• SMILES: C[C@H](ON=C(C(=O)O)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1)C(N)=O
• InChI: InChI=1S/C27H24N4O4S/c1-18(24(28)32)35-31-23(25(33)34)22-17-36-26(29-22)30-27(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-18H,1H3,(H2,28,32)(H,29,30)(H,33,34)/t18-/m0/s1
• InChIKey: OUZVPXRTPZQMLB-SFHVURJKSA-N
• XLogP: 4.23
• TPSA: 126.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-amino-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The IUPAC name of 2-[(2S)-1-amino-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (CID 139626864) is 2-[(2S)-1-amino-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

What is the SMILES notation for 2-[(2S)-1-amino-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The canonical SMILES for 2-[(2S)-1-amino-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is C[C@H](ON=C(C(=O)O)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1)C(N)=O.

What is the InChIKey of 2-[(2S)-1-amino-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The InChIKey is OUZVPXRTPZQMLB-SFHVURJKSA-N. The full InChI is InChI=1S/C27H24N4O4S/c1-18(24(28)32)35-31-23(25(33)34)22-17-36-26(29-22)30-27(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-18H,1H3,(H2,28,32)(H,29,30)(H,33,34)/t18-/m0/s1.

What are the key properties of 2-[(2S)-1-amino-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

2-[(2S)-1-amino-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 500.58 g/mol, XLogP of 4.23, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-amino-1-oxopropan-2-yl]oxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 139626864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).