2-[[1-carboxy-6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid

C20H31N3O7 — CID 143671998

IUPAC2-[[1-carboxy-6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid
SMILESC=C/C=C(\C=C)CNCCCCC(CC(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C20H31N3O7/c1-3-7-14(4-2)13-21-11-6-5-8-15(12-18(26)27)22-20(30)23-16(19(28)29)9-10-17(24)25/h3-4,7,15-16,21H,1-2,5-6,8-13H2,(H,24,25)(H,26,27)(H,28,29)(H2,22,23,30)/b14-7+
InChIKeyUPESYKXEWFTRRK-VGOFMYFVSA-N
MW425.48 g/mol
LogP1.51
Rot. Bonds17

About 2-[[1-carboxy-6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid

2-[[1-carboxy-6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid (PubChem CID 143671998) has the molecular formula C20H31N3O7 and a molecular weight of 425.48 g/mol. Its IUPAC name is 2-[[1-carboxy-6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[1-carboxy-6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid
PubChem CID143671998
Molecular FormulaC20H31N3O7
Molecular Weight425.48 g/mol
Exact Mass425.22
IUPAC Name2-[[1-carboxy-6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid
SMILESC=C/C=C(\C=C)CNCCCCC(CC(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C20H31N3O7/c1-3-7-14(4-2)13-21-11-6-5-8-15(12-18(26)27)22-20(30)23-16(19(28)29)9-10-17(24)25/h3-4,7,15-16,21H,1-2,5-6,8-13H2,(H,24,25)(H,26,27)(H,28,29)(H2,22,23,30)/b14-7+
InChIKeyUPESYKXEWFTRRK-VGOFMYFVSA-N
XLogP1.51
TPSA165.06 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 51.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(1S)-1-carboxy-5-(hydroxymethylamino)pentyl]carbamoylamino]pentanedioic acid
CID 163881420
(2S)-2-[[(2S)-1-carboxy-6-[(4-iodophenyl)methylamino]hexan-2-yl]carbamoylamino]pentanedioic acid
CID 24953793
(2S)-2-[[1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid
CID 146551255
(2S)-2-(1-carboxypentan-2-ylcarbamoylamino)pentanedioic acid
CID 134458676
(3S)-3-[[(1S)-1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]hexanedioic acid
CID 59775612
2-[[(1S)-1-carboxy-5-(methylamino)pentyl]carbamoylamino]pentanedioic acid;ethane;methane
CID 144767958
(2S)-2-[[(1S)-5-[[(3Z,4Z)-3-(aminomethylidene)hepta-4,6-dienoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 130433128
2-[[1-carboxy-5-(5-formamidopentanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 178180266
(2R)-2-[[(1S)-1-carboxy-5-(propan-2-ylamino)pentyl]carbamoylamino]pentanedioic acid
CID 130425498
2-[[1-carboxy-5-[(4-methylphenyl)methylamino]pentyl]carbamoylamino]pentanedioic acid
CID 76666938
(2S)-2-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 118400178
(2S)-2-(prop-2-enoylamino)pentanedioic acid;hydrate
CID 171060630

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[[1-carboxy-6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid (CID 143671998) is 2-[[1-carboxy-6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[[1-carboxy-6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[[1-carboxy-6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid is C=C/C=C(\C=C)CNCCCCC(CC(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[1-carboxy-6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid?
The InChIKey is UPESYKXEWFTRRK-VGOFMYFVSA-N. The full InChI is InChI=1S/C20H31N3O7/c1-3-7-14(4-2)13-21-11-6-5-8-15(12-18(26)27)22-20(30)23-16(19(28)29)9-10-17(24)25/h3-4,7,15-16,21H,1-2,5-6,8-13H2,(H,24,25)(H,26,27)(H,28,29)(H2,22,23,30)/b14-7+.
What are the key properties of 2-[[1-carboxy-6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid?
2-[[1-carboxy-6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid has a molecular weight of 425.48 g/mol, XLogP of 1.51, 17 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-carboxy-6-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 143671998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).