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

C27H30N4O4 — CID 4596844

IUPACbutyl 2-[[2-(1-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCCCCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1coc(C(N)Cc2ccccc2)n1
InChIInChI=1S/C27H30N4O4/c1-2-3-13-34-27(33)23(15-19-16-29-22-12-8-7-11-20(19)22)30-25(32)24-17-35-26(31-24)21(28)14-18-9-5-4-6-10-18/h4-12,16-17,21,23,29H,2-3,13-15,28H2,1H3,(H,30,32)
InChIKeyMDCOYVAJSFLATM-UHFFFAOYSA-N
MW474.56 g/mol
LogP4.08
Rot. Bonds11

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

butyl 2-[[2-(1-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 4596844) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is butyl 2-[[2-(1-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namebutyl 2-[[2-(1-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID4596844
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Namebutyl 2-[[2-(1-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCCCCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1coc(C(N)Cc2ccccc2)n1
InChIInChI=1S/C27H30N4O4/c1-2-3-13-34-27(33)23(15-19-16-29-22-12-8-7-11-20(19)22)30-25(32)24-17-35-26(31-24)21(28)14-18-9-5-4-6-10-18/h4-12,16-17,21,23,29H,2-3,13-15,28H2,1H3,(H,30,32)
InChIKeyMDCOYVAJSFLATM-UHFFFAOYSA-N
XLogP4.08
TPSA123.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.08
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-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate with MolForge

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Related Compounds

butyl 2-[[2-(1-aminoethyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 3333545
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
ethyl 2-[[2-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3-oxazole-4-carbonyl]amino]-6-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3311268
methyl 2-[[2-(1-aminobutyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate
CID 3541503
2-[1-amino-2-(1H-indol-3-yl)ethyl]-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide
CID 3807076
2-(1-amino-2-phenylethyl)-N-(3-methylbutan-2-yl)-1,3-oxazole-4-carboxamide
CID 3869671
2-[1-amino-2-(1H-indol-3-yl)ethyl]-N-[(4-chlorophenyl)methyl]-1,3-oxazole-4-carboxamide
CID 3833207
ethyl (2S)-3-(1H-indol-3-yl)-2-[(4-pentoxybenzoyl)amino]propanoate
CID 7587597
benzyl 2-[[2-(1-amino-2-hydroxyethyl)-1,3-oxazole-4-carbonyl]amino]-3-phenylpropanoate
CID 3596071
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

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[2-(1-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of butyl 2-[[2-(1-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate (CID 4596844) is butyl 2-[[2-(1-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for butyl 2-[[2-(1-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for butyl 2-[[2-(1-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate is CCCCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1coc(C(N)Cc2ccccc2)n1.
What is the InChIKey of butyl 2-[[2-(1-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is MDCOYVAJSFLATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4/c1-2-3-13-34-27(33)23(15-19-16-29-22-12-8-7-11-20(19)22)30-25(32)24-17-35-26(31-24)21(28)14-18-9-5-4-6-10-18/h4-12,16-17,21,23,29H,2-3,13-15,28H2,1H3,(H,30,32).
What are the key properties of butyl 2-[[2-(1-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
butyl 2-[[2-(1-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 474.56 g/mol, XLogP of 4.08, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[2-(1-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 4596844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).