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

C22H28N4O4 — CID 3782207

IUPACethyl 2-[[2-(1-amino-2-methylbutyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1coc(C(N)C(C)CC)n1
InChIInChI=1S/C22H28N4O4/c1-4-13(3)19(23)21-26-18(12-30-21)20(27)25-17(22(28)29-5-2)10-14-11-24-16-9-7-6-8-15(14)16/h6-9,11-13,17,19,24H,4-5,10,23H2,1-3H3,(H,25,27)
InChIKeyHGTCZKRFJGFVMS-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.11
Rot. Bonds9

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

ethyl 2-[[2-(1-amino-2-methylbutyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 3782207) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is ethyl 2-[[2-(1-amino-2-methylbutyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-[[2-(1-amino-2-methylbutyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID3782207
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Nameethyl 2-[[2-(1-amino-2-methylbutyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1coc(C(N)C(C)CC)n1
InChIInChI=1S/C22H28N4O4/c1-4-13(3)19(23)21-26-18(12-30-21)20(27)25-17(22(28)29-5-2)10-14-11-24-16-9-7-6-8-15(14)16/h6-9,11-13,17,19,24H,4-5,10,23H2,1-3H3,(H,25,27)
InChIKeyHGTCZKRFJGFVMS-UHFFFAOYSA-N
XLogP3.11
TPSA123.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-(1-amino-2-methylbutyl)-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
butyl 2-[[2-(1-amino-2-phenylethyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 4596844
ethyl (2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoate
CID 7033511
ethyl 3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoate
CID 3674807
ethyl 2-[[2-[1-amino-2-(1H-indol-3-yl)ethyl]-1,3-oxazole-4-carbonyl]amino]-6-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3311268
ethyl 2-[[2-(1-aminobutyl)-1,3-thiazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CID 3810868
[2-[[(2S)-1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-trimethylazanium
CID 57007606
2-[1-amino-2-(1H-indol-3-yl)ethyl]-N-pentadecyl-1,3-oxazole-4-carboxamide
CID 3303836
[2-[[1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-trimethylazanium chloride
CID 110188518
ethyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617475
5-(diaminomethylideneamino)-2-[[2-[1-[[2-(1H-indol-3-yl)acetyl]amino]-2-methylbutyl]-1,3-oxazole-4-carbonyl]amino]pentanoic acid
CID 78113966
ethyl (2S)-3-(1H-indol-3-yl)-2-[(4-pentoxybenzoyl)amino]propanoate
CID 7587597

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1-amino-2-methylbutyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of ethyl 2-[[2-(1-amino-2-methylbutyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate (CID 3782207) is ethyl 2-[[2-(1-amino-2-methylbutyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for ethyl 2-[[2-(1-amino-2-methylbutyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for ethyl 2-[[2-(1-amino-2-methylbutyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate is CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1coc(C(N)C(C)CC)n1.
What is the InChIKey of ethyl 2-[[2-(1-amino-2-methylbutyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is HGTCZKRFJGFVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-4-13(3)19(23)21-26-18(12-30-21)20(27)25-17(22(28)29-5-2)10-14-11-24-16-9-7-6-8-15(14)16/h6-9,11-13,17,19,24H,4-5,10,23H2,1-3H3,(H,25,27).
What are the key properties of ethyl 2-[[2-(1-amino-2-methylbutyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
ethyl 2-[[2-(1-amino-2-methylbutyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 412.49 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1-amino-2-methylbutyl)-1,3-oxazole-4-carbonyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 3782207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).