(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methoxy-9H-xanthen-9-yl)sulfanyl]propanoic acid

C32H27NO6S — CID 15342007

About (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methoxy-9H-xanthen-9-yl)sulfanyl]propanoic acid

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methoxy-9H-xanthen-9-yl)sulfanyl]propanoic acid (PubChem CID 15342007) has the molecular formula C32H27NO6S and a molecular weight of 553.64 g/mol. Its IUPAC name is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methoxy-9H-xanthen-9-yl)sulfanyl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methoxy-9H-xanthen-9-yl)sulfanyl]propanoic acid
• PubChem CID: 15342007
• Molecular Formula: C32H27NO6S
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.16
• IUPAC Name: (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methoxy-9H-xanthen-9-yl)sulfanyl]propanoic acid
• SMILES: COc1ccc2c(c1)C(SC[C@H](NC(=O)OCC1c3ccccc3-c3ccccc31)C(=O)O)c1ccccc1O2
• InChI: InChI=1S/C32H27NO6S/c1-37-19-14-15-29-25(16-19)30(24-12-6-7-13-28(24)39-29)40-18-27(31(34)35)33-32(36)38-17-26-22-10-4-2-8-20(22)21-9-3-5-11-23(21)26/h2-16,26-27,30H,17-18H2,1H3,(H,33,36)(H,34,35)/t27-,30?/m0/s1
• InChIKey: OILZQQFHZWEGCZ-CEBUJLNPSA-N
• XLogP: 6.62
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methoxy-9H-xanthen-9-yl)sulfanyl]propanoic acid?

The IUPAC name of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methoxy-9H-xanthen-9-yl)sulfanyl]propanoic acid (CID 15342007) is (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methoxy-9H-xanthen-9-yl)sulfanyl]propanoic acid.

What is the SMILES notation for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methoxy-9H-xanthen-9-yl)sulfanyl]propanoic acid?

The canonical SMILES for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methoxy-9H-xanthen-9-yl)sulfanyl]propanoic acid is COc1ccc2c(c1)C(SC[C@H](NC(=O)OCC1c3ccccc3-c3ccccc31)C(=O)O)c1ccccc1O2.

What is the InChIKey of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methoxy-9H-xanthen-9-yl)sulfanyl]propanoic acid?

The InChIKey is OILZQQFHZWEGCZ-CEBUJLNPSA-N. The full InChI is InChI=1S/C32H27NO6S/c1-37-19-14-15-29-25(16-19)30(24-12-6-7-13-28(24)39-29)40-18-27(31(34)35)33-32(36)38-17-26-22-10-4-2-8-20(22)21-9-3-5-11-23(21)26/h2-16,26-27,30H,17-18H2,1H3,(H,33,36)(H,34,35)/t27-,30?/m0/s1.

What are the key properties of (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methoxy-9H-xanthen-9-yl)sulfanyl]propanoic acid?

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methoxy-9H-xanthen-9-yl)sulfanyl]propanoic acid has a molecular weight of 553.64 g/mol, XLogP of 6.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methoxy-9H-xanthen-9-yl)sulfanyl]propanoic acid is sourced from PubChem (CID 15342007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).