2-[[3-[5-[methyl(propanoyl)amino]pent-1-enyl]benzoyl]amino]propanoic acid

C19H26N2O4 — CID 123741242

IUPAC2-[[3-[5-[methyl(propanoyl)amino]pent-1-enyl]benzoyl]amino]propanoic acid
SMILESCCC(=O)N(C)CCCC=Cc1cccc(C(=O)NC(C)C(=O)O)c1
InChIInChI=1S/C19H26N2O4/c1-4-17(22)21(3)12-7-5-6-9-15-10-8-11-16(13-15)18(23)20-14(2)19(24)25/h6,8-11,13-14H,4-5,7,12H2,1-3H3,(H,20,23)(H,24,25)
InChIKeyNPRHEADNDHGQDY-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.55
Rot. Bonds9

About 2-[[3-[5-[methyl(propanoyl)amino]pent-1-enyl]benzoyl]amino]propanoic acid

2-[[3-[5-[methyl(propanoyl)amino]pent-1-enyl]benzoyl]amino]propanoic acid (PubChem CID 123741242) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[[3-[5-[methyl(propanoyl)amino]pent-1-enyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[3-[5-[methyl(propanoyl)amino]pent-1-enyl]benzoyl]amino]propanoic acid
PubChem CID123741242
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name2-[[3-[5-[methyl(propanoyl)amino]pent-1-enyl]benzoyl]amino]propanoic acid
SMILESCCC(=O)N(C)CCCC=Cc1cccc(C(=O)NC(C)C(=O)O)c1
InChIInChI=1S/C19H26N2O4/c1-4-17(22)21(3)12-7-5-6-9-15-10-8-11-16(13-15)18(23)20-14(2)19(24)25/h6,8-11,13-14H,4-5,7,12H2,1-3H3,(H,20,23)(H,24,25)
InChIKeyNPRHEADNDHGQDY-UHFFFAOYSA-N
XLogP2.55
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[5-[methyl(propanoyl)amino]pent-1-enyl]benzoyl]amino]propanoic acid?
The IUPAC name of 2-[[3-[5-[methyl(propanoyl)amino]pent-1-enyl]benzoyl]amino]propanoic acid (CID 123741242) is 2-[[3-[5-[methyl(propanoyl)amino]pent-1-enyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[3-[5-[methyl(propanoyl)amino]pent-1-enyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 2-[[3-[5-[methyl(propanoyl)amino]pent-1-enyl]benzoyl]amino]propanoic acid is CCC(=O)N(C)CCCC=Cc1cccc(C(=O)NC(C)C(=O)O)c1.
What is the InChIKey of 2-[[3-[5-[methyl(propanoyl)amino]pent-1-enyl]benzoyl]amino]propanoic acid?
The InChIKey is NPRHEADNDHGQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-4-17(22)21(3)12-7-5-6-9-15-10-8-11-16(13-15)18(23)20-14(2)19(24)25/h6,8-11,13-14H,4-5,7,12H2,1-3H3,(H,20,23)(H,24,25).
What are the key properties of 2-[[3-[5-[methyl(propanoyl)amino]pent-1-enyl]benzoyl]amino]propanoic acid?
2-[[3-[5-[methyl(propanoyl)amino]pent-1-enyl]benzoyl]amino]propanoic acid has a molecular weight of 346.43 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[5-[methyl(propanoyl)amino]pent-1-enyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 123741242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).