(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[11-(prop-2-enylamino)undecanoylamino]propanoyl]amino]butanoyl]amino]butanedioic acid

C27H44N4O11 — CID 102066557

About (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[11-(prop-2-enylamino)undecanoylamino]propanoyl]amino]butanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[11-(prop-2-enylamino)undecanoylamino]propanoyl]amino]butanoyl]amino]butanedioic acid (PubChem CID 102066557) has the molecular formula C27H44N4O11 and a molecular weight of 600.67 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[11-(prop-2-enylamino)undecanoylamino]propanoyl]amino]butanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[11-(prop-2-enylamino)undecanoylamino]propanoyl]amino]butanoyl]amino]butanedioic acid
• PubChem CID: 102066557
• Molecular Formula: C27H44N4O11
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.30
• IUPAC Name: (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[11-(prop-2-enylamino)undecanoylamino]propanoyl]amino]butanoyl]amino]butanedioic acid
• SMILES: C=CCNCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
• InChI: InChI=1S/C27H44N4O11/c1-2-14-28-15-10-8-6-4-3-5-7-9-11-21(32)29-19(16-23(35)36)26(40)30-18(12-13-22(33)34)25(39)31-20(27(41)42)17-24(37)38/h2,18-20,28H,1,3-17H2,(H,29,32)(H,30,40)(H,31,39)(H,33,34)(H,35,36)(H,37,38)(H,41,42)/t18-,19-,20-/m0/s1
• InChIKey: XNVPPRGVFAIDKV-UFYCRDLUSA-N
• XLogP: 0.63
• TPSA: 248.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[11-(prop-2-enylamino)undecanoylamino]propanoyl]amino]butanoyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[11-(prop-2-enylamino)undecanoylamino]propanoyl]amino]butanoyl]amino]butanedioic acid (CID 102066557) is (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[11-(prop-2-enylamino)undecanoylamino]propanoyl]amino]butanoyl]amino]butanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[11-(prop-2-enylamino)undecanoylamino]propanoyl]amino]butanoyl]amino]butanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[11-(prop-2-enylamino)undecanoylamino]propanoyl]amino]butanoyl]amino]butanedioic acid is C=CCNCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[11-(prop-2-enylamino)undecanoylamino]propanoyl]amino]butanoyl]amino]butanedioic acid?

The InChIKey is XNVPPRGVFAIDKV-UFYCRDLUSA-N. The full InChI is InChI=1S/C27H44N4O11/c1-2-14-28-15-10-8-6-4-3-5-7-9-11-21(32)29-19(16-23(35)36)26(40)30-18(12-13-22(33)34)25(39)31-20(27(41)42)17-24(37)38/h2,18-20,28H,1,3-17H2,(H,29,32)(H,30,40)(H,31,39)(H,33,34)(H,35,36)(H,37,38)(H,41,42)/t18-,19-,20-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[11-(prop-2-enylamino)undecanoylamino]propanoyl]amino]butanoyl]amino]butanedioic acid?

(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[11-(prop-2-enylamino)undecanoylamino]propanoyl]amino]butanoyl]amino]butanedioic acid has a molecular weight of 600.67 g/mol, XLogP of 0.63, 26 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[11-(prop-2-enylamino)undecanoylamino]propanoyl]amino]butanoyl]amino]butanedioic acid is sourced from PubChem (CID 102066557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).