(2S)-2-[[(2S)-2-[[4-oxo-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoyl]amino]octanoyl]amino]pentanedioic acid

C23H39N3O12 — CID 102597952

About (2S)-2-[[(2S)-2-[[4-oxo-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoyl]amino]octanoyl]amino]pentanedioic acid

(2S)-2-[[(2S)-2-[[4-oxo-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoyl]amino]octanoyl]amino]pentanedioic acid (PubChem CID 102597952) has the molecular formula C23H39N3O12 and a molecular weight of 549.57 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[4-oxo-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoyl]amino]octanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[4-oxo-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoyl]amino]octanoyl]amino]pentanedioic acid
• PubChem CID: 102597952
• Molecular Formula: C23H39N3O12
• Molecular Weight: 549.57 g/mol
• Exact Mass: 549.25
• IUPAC Name: (2S)-2-[[(2S)-2-[[4-oxo-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoyl]amino]octanoyl]amino]pentanedioic acid
• SMILES: CCCCCC[C@H](NC(=O)CCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C23H39N3O12/c1-2-3-4-5-6-12(21(35)25-13(23(36)37)7-10-17(30)31)24-15(28)8-9-16(29)26-22-20(34)19(33)18(32)14(11-27)38-22/h12-14,18-20,22,27,32-34H,2-11H2,1H3,(H,24,28)(H,25,35)(H,26,29)(H,30,31)(H,36,37)/t12-,13-,14+,18+,19-,20+,22+/m0/s1
• InChIKey: OVDRTOFOXMTRAI-VGMFQXSVSA-N
• XLogP: -2.43
• TPSA: 252.05 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.57
LogP ≤ 5	-2.43
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[4-oxo-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoyl]amino]octanoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[4-oxo-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoyl]amino]octanoyl]amino]pentanedioic acid (CID 102597952) is (2S)-2-[[(2S)-2-[[4-oxo-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoyl]amino]octanoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[4-oxo-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoyl]amino]octanoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[4-oxo-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoyl]amino]octanoyl]amino]pentanedioic acid is CCCCCC[C@H](NC(=O)CCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N[C@@H](CCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[4-oxo-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoyl]amino]octanoyl]amino]pentanedioic acid?

The InChIKey is OVDRTOFOXMTRAI-VGMFQXSVSA-N. The full InChI is InChI=1S/C23H39N3O12/c1-2-3-4-5-6-12(21(35)25-13(23(36)37)7-10-17(30)31)24-15(28)8-9-16(29)26-22-20(34)19(33)18(32)14(11-27)38-22/h12-14,18-20,22,27,32-34H,2-11H2,1H3,(H,24,28)(H,25,35)(H,26,29)(H,30,31)(H,36,37)/t12-,13-,14+,18+,19-,20+,22+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[4-oxo-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoyl]amino]octanoyl]amino]pentanedioic acid?

(2S)-2-[[(2S)-2-[[4-oxo-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoyl]amino]octanoyl]amino]pentanedioic acid has a molecular weight of 549.57 g/mol, XLogP of -2.43, 17 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[4-oxo-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]butanoyl]amino]octanoyl]amino]pentanedioic acid is sourced from PubChem (CID 102597952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).