2-[[2-[[5-methyl-4-(4-methylhex-1-en-2-yloxy)non-1-en-2-yl]amino]acetyl]amino]propanoic acid

C22H40N2O4 — CID 143047983

IUPAC2-[[2-[[5-methyl-4-(4-methylhex-1-en-2-yloxy)non-1-en-2-yl]amino]acetyl]amino]propanoic acid
SMILESC=C(CC(OC(=C)CC(C)CC)C(C)CCCC)NCC(=O)NC(C)C(=O)O
InChIInChI=1S/C22H40N2O4/c1-8-10-11-16(4)20(28-18(6)12-15(3)9-2)13-17(5)23-14-21(25)24-19(7)22(26)27/h15-16,19-20,23H,5-6,8-14H2,1-4,7H3,(H,24,25)(H,26,27)
InChIKeyCSWYKMSJAIKAHX-UHFFFAOYSA-N
MW396.57 g/mol
LogP4.23
Rot. Bonds16

About 2-[[2-[[5-methyl-4-(4-methylhex-1-en-2-yloxy)non-1-en-2-yl]amino]acetyl]amino]propanoic acid

2-[[2-[[5-methyl-4-(4-methylhex-1-en-2-yloxy)non-1-en-2-yl]amino]acetyl]amino]propanoic acid (PubChem CID 143047983) has the molecular formula C22H40N2O4 and a molecular weight of 396.57 g/mol. Its IUPAC name is 2-[[2-[[5-methyl-4-(4-methylhex-1-en-2-yloxy)non-1-en-2-yl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[5-methyl-4-(4-methylhex-1-en-2-yloxy)non-1-en-2-yl]amino]acetyl]amino]propanoic acid
PubChem CID143047983
Molecular FormulaC22H40N2O4
Molecular Weight396.57 g/mol
Exact Mass396.30
IUPAC Name2-[[2-[[5-methyl-4-(4-methylhex-1-en-2-yloxy)non-1-en-2-yl]amino]acetyl]amino]propanoic acid
SMILESC=C(CC(OC(=C)CC(C)CC)C(C)CCCC)NCC(=O)NC(C)C(=O)O
InChIInChI=1S/C22H40N2O4/c1-8-10-11-16(4)20(28-18(6)12-15(3)9-2)13-17(5)23-14-21(25)24-19(7)22(26)27/h15-16,19-20,23H,5-6,8-14H2,1-4,7H3,(H,24,25)(H,26,27)
InChIKeyCSWYKMSJAIKAHX-UHFFFAOYSA-N
XLogP4.23
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-methyl-4-(4-methylhex-1-en-2-yloxy)non-1-en-2-yl]amino]acetyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[5-methyl-4-(4-methylhex-1-en-2-yloxy)non-1-en-2-yl]amino]acetyl]amino]propanoic acid (CID 143047983) is 2-[[2-[[5-methyl-4-(4-methylhex-1-en-2-yloxy)non-1-en-2-yl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[5-methyl-4-(4-methylhex-1-en-2-yloxy)non-1-en-2-yl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[5-methyl-4-(4-methylhex-1-en-2-yloxy)non-1-en-2-yl]amino]acetyl]amino]propanoic acid is C=C(CC(OC(=C)CC(C)CC)C(C)CCCC)NCC(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[2-[[5-methyl-4-(4-methylhex-1-en-2-yloxy)non-1-en-2-yl]amino]acetyl]amino]propanoic acid?
The InChIKey is CSWYKMSJAIKAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O4/c1-8-10-11-16(4)20(28-18(6)12-15(3)9-2)13-17(5)23-14-21(25)24-19(7)22(26)27/h15-16,19-20,23H,5-6,8-14H2,1-4,7H3,(H,24,25)(H,26,27).
What are the key properties of 2-[[2-[[5-methyl-4-(4-methylhex-1-en-2-yloxy)non-1-en-2-yl]amino]acetyl]amino]propanoic acid?
2-[[2-[[5-methyl-4-(4-methylhex-1-en-2-yloxy)non-1-en-2-yl]amino]acetyl]amino]propanoic acid has a molecular weight of 396.57 g/mol, XLogP of 4.23, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-methyl-4-(4-methylhex-1-en-2-yloxy)non-1-en-2-yl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 143047983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).