(2S)-2-[[(1S)-1-carboxy-5-[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid

C19H30N4O8 — CID 139478746

About (2S)-2-[[(1S)-1-carboxy-5-[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 139478746) has the molecular formula C19H30N4O8 and a molecular weight of 442.47 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-5-[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 139478746
• Molecular Formula: C19H30N4O8
• Molecular Weight: 442.47 g/mol
• Exact Mass: 442.21
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-5-[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: C/C=C\C(=C/C)NC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C19H30N4O8/c1-3-7-12(4-2)21-18(30)20-11-6-5-8-13(16(26)27)22-19(31)23-14(17(28)29)9-10-15(24)25/h3-4,7,13-14H,5-6,8-11H2,1-2H3,(H,24,25)(H,26,27)(H,28,29)(H2,20,21,30)(H2,22,23,31)/b7-3-,12-4+/t13-,14-/m0/s1
• InChIKey: FLEJCQNVOBWXCG-VBYVOWBISA-N
• XLogP: 1.01
• TPSA: 194.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.47
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid (CID 139478746) is (2S)-2-[[(1S)-1-carboxy-5-[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid is C/C=C\C(=C/C)NC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is FLEJCQNVOBWXCG-VBYVOWBISA-N. The full InChI is InChI=1S/C19H30N4O8/c1-3-7-12(4-2)21-18(30)20-11-6-5-8-13(16(26)27)22-19(31)23-14(17(28)29)9-10-15(24)25/h3-4,7,13-14H,5-6,8-11H2,1-2H3,(H,24,25)(H,26,27)(H,28,29)(H2,20,21,30)(H2,22,23,31)/b7-3-,12-4+/t13-,14-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-1-carboxy-5-[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 442.47 g/mol, XLogP of 1.01, 14 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-5-[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoylamino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 139478746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).