butyl 2-[[2-(1-aminoethyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate

C21H26N4O4 — CID 3333545

IUPACbutyl 2-[[2-(1-aminoethyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCCCCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1coc(C(C)N)n1
InChIInChI=1S/C21H26N4O4/c1-3-4-9-28-21(27)17(10-14-11-23-16-8-6-5-7-15(14)16)24-19(26)18-12-29-20(25-18)13(2)22/h5-8,11-13,17,23H,3-4,9-10,22H2,1-2H3,(H,24,26)
InChIKeyMIYBNYMTXDDRLO-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.86
Rot. Bonds9

About butyl 2-[[2-(1-aminoethyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate

butyl 2-[[2-(1-aminoethyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 3333545) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is butyl 2-[[2-(1-aminoethyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namebutyl 2-[[2-(1-aminoethyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID3333545
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Namebutyl 2-[[2-(1-aminoethyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCCCCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1coc(C(C)N)n1
InChIInChI=1S/C21H26N4O4/c1-3-4-9-28-21(27)17(10-14-11-23-16-8-6-5-7-15(14)16)24-19(26)18-12-29-20(25-18)13(2)22/h5-8,11-13,17,23H,3-4,9-10,22H2,1-2H3,(H,24,26)
InChIKeyMIYBNYMTXDDRLO-UHFFFAOYSA-N
XLogP2.86
TPSA123.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 2-[[2-(1-aminoethyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate with MolForge

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Related Compounds

butyl 2-[[2-(1-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 4596844
ethyl 2-[[2-(1-amino-2-methylbutyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 3782207
2-[1-amino-2-(1H-indol-3-yl)ethyl]-N-pentadecyl-1,3-oxazole-4-carboxamide
CID 3303836
butyl 3-(1H-indol-3-yl)-2-(3,5,5-trimethylhexanoylamino)propanoate
CID 5244631
ethyl (2S)-3-(1H-indol-3-yl)-2-[(4-pentoxybenzoyl)amino]propanoate
CID 7587597
ethyl 3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoate
CID 3674807
ethyl (2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoate
CID 7033511
ethyl 2-[[2-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3-oxazole-4-carbonyl]amino]-6-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3311268
butyl (4S)-4-acetamido-5-[[(2S)-1-butoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 22216507
octyl (2R)-2-amino-3-(1H-indol-3-yl)propanoate
CID 91979300
hexyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 11601701
dodecyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 54155349

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[2-(1-aminoethyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of butyl 2-[[2-(1-aminoethyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate (CID 3333545) is butyl 2-[[2-(1-aminoethyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for butyl 2-[[2-(1-aminoethyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for butyl 2-[[2-(1-aminoethyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate is CCCCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1coc(C(C)N)n1.
What is the InChIKey of butyl 2-[[2-(1-aminoethyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is MIYBNYMTXDDRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-3-4-9-28-21(27)17(10-14-11-23-16-8-6-5-7-15(14)16)24-19(26)18-12-29-20(25-18)13(2)22/h5-8,11-13,17,23H,3-4,9-10,22H2,1-2H3,(H,24,26).
What are the key properties of butyl 2-[[2-(1-aminoethyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
butyl 2-[[2-(1-aminoethyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 398.46 g/mol, XLogP of 2.86, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[2-(1-aminoethyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 3333545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).