(2S)-2-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]propanoic acid

C26H32ClNO8 — CID 164575414

About (2S)-2-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]propanoic acid

(2S)-2-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]propanoic acid (PubChem CID 164575414) has the molecular formula C26H32ClNO8 and a molecular weight of 521.99 g/mol. Its IUPAC name is (2S)-2-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]propanoic acid
• PubChem CID: 164575414
• Molecular Formula: C26H32ClNO8
• Molecular Weight: 521.99 g/mol
• Exact Mass: 521.18
• IUPAC Name: (2S)-2-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]propanoic acid
• SMILES: C[C@H](NC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)O
• InChI: InChI=1S/C26H32ClNO8/c1-14(26(32)33)28-12-21-22(29)23(30)24(31)25(36-21)16-4-7-20(27)17(11-16)10-15-2-5-18(6-3-15)35-19-8-9-34-13-19/h2-7,11,14,19,21-25,28-31H,8-10,12-13H2,1H3,(H,32,33)/t14-,19-,21+,22+,23-,24+,25-/m0/s1
• InChIKey: UDYKTHRVINLKHK-AILYAFTMSA-N
• XLogP: 1.68
• TPSA: 137.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.99
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]propanoic acid?

The IUPAC name of (2S)-2-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]propanoic acid (CID 164575414) is (2S)-2-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]propanoic acid is C[C@H](NC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]propanoic acid?

The InChIKey is UDYKTHRVINLKHK-AILYAFTMSA-N. The full InChI is InChI=1S/C26H32ClNO8/c1-14(26(32)33)28-12-21-22(29)23(30)24(31)25(36-21)16-4-7-20(27)17(11-16)10-15-2-5-18(6-3-15)35-19-8-9-34-13-19/h2-7,11,14,19,21-25,28-31H,8-10,12-13H2,1H3,(H,32,33)/t14-,19-,21+,22+,23-,24+,25-/m0/s1.

What are the key properties of (2S)-2-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]propanoic acid?

(2S)-2-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]propanoic acid has a molecular weight of 521.99 g/mol, XLogP of 1.68, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R,3S,4R,5R,6S)-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylamino]propanoic acid is sourced from PubChem (CID 164575414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).