2-[[(2S)-2-[[(2R)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfinic acid

C30H37N3O6S — CID 89342881

About 2-[[(2S)-2-[[(2R)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfinic acid

2-[[(2S)-2-[[(2R)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfinic acid (PubChem CID 89342881) has the molecular formula C30H37N3O6S and a molecular weight of 567.71 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2R)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfinic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[(2R)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfinic acid
• PubChem CID: 89342881
• Molecular Formula: C30H37N3O6S
• Molecular Weight: 567.71 g/mol
• Exact Mass: 567.24
• IUPAC Name: 2-[[(2S)-2-[[(2R)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfinic acid
• SMILES: CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCS(=O)O)C(Cc1ccc2ccccc2c1)C(=O)NO
• InChI: InChI=1S/C30H37N3O6S/c1-20(2)16-25(26(29(35)33-37)18-22-12-13-23-10-6-7-11-24(23)17-22)28(34)32-27(19-21-8-4-3-5-9-21)30(36)31-14-15-40(38)39/h3-13,17,20,25-27,37H,14-16,18-19H2,1-2H3,(H,31,36)(H,32,34)(H,33,35)(H,38,39)/t25-,26?,27+/m1/s1
• InChIKey: QVGBTQJDSIGNTD-HXMJJLHYSA-N
• XLogP: 3.23
• TPSA: 144.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.71
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2R)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfinic acid?

The IUPAC name of 2-[[(2S)-2-[[(2R)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfinic acid (CID 89342881) is 2-[[(2S)-2-[[(2R)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfinic acid.

What is the SMILES notation for 2-[[(2S)-2-[[(2R)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfinic acid?

The canonical SMILES for 2-[[(2S)-2-[[(2R)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfinic acid is CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCS(=O)O)C(Cc1ccc2ccccc2c1)C(=O)NO.

What is the InChIKey of 2-[[(2S)-2-[[(2R)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfinic acid?

The InChIKey is QVGBTQJDSIGNTD-HXMJJLHYSA-N. The full InChI is InChI=1S/C30H37N3O6S/c1-20(2)16-25(26(29(35)33-37)18-22-12-13-23-10-6-7-11-24(23)17-22)28(34)32-27(19-21-8-4-3-5-9-21)30(36)31-14-15-40(38)39/h3-13,17,20,25-27,37H,14-16,18-19H2,1-2H3,(H,31,36)(H,32,34)(H,33,35)(H,38,39)/t25-,26?,27+/m1/s1.

What are the key properties of 2-[[(2S)-2-[[(2R)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfinic acid?

2-[[(2S)-2-[[(2R)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfinic acid has a molecular weight of 567.71 g/mol, XLogP of 3.23, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[(2R)-2-[1-(hydroxyamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]ethanesulfinic acid is sourced from PubChem (CID 89342881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).