ethyl 2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetate

C17H21N3O4 — CID 101206740

IUPACethyl 2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O
InChIInChI=1S/C17H21N3O4/c1-3-24-16(22)10-19-17(23)15(20-11(2)21)8-12-9-18-14-7-5-4-6-13(12)14/h4-7,9,15,18H,3,8,10H2,1-2H3,(H,19,23)(H,20,21)/t15-/m0/s1
InChIKeyFOVUQOUHVJXHRY-HNNXBMFYSA-N
MW331.37 g/mol
LogP0.89
Rot. Bonds7

About ethyl 2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetate

ethyl 2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetate (PubChem CID 101206740) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetate
PubChem CID101206740
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Nameethyl 2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O
InChIInChI=1S/C17H21N3O4/c1-3-24-16(22)10-19-17(23)15(20-11(2)21)8-12-9-18-14-7-5-4-6-13(12)14/h4-7,9,15,18H,3,8,10H2,1-2H3,(H,19,23)(H,20,21)/t15-/m0/s1
InChIKeyFOVUQOUHVJXHRY-HNNXBMFYSA-N
XLogP0.89
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetate with MolForge

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Related Compounds

ethyl 2-[[(2S)-3-(1H-indol-3-yl)-2-methylpropanoyl]amino]acetate
CID 58406243
ethyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 10622194
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-[2-oxo-2-(propylamino)ethyl]propanamide
CID 35352621
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-propan-2-ylpropanamide
CID 40720853
2-acetamido-N-[2-(diethylamino)propyl]-3-(1H-indol-3-yl)propanamide
CID 55683583
2-acetamido-3-(1H-indol-3-yl)-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 74629777
(2R)-2-acetamido-N-[(2-fluorophenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 2206716
methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 6999730
(2S)-2-[[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 40552419
2-acetamido-3-(1H-indol-3-yl)-N-phenylpropanamide
CID 46449928
2-acetamido-N-(4-ethoxyphenyl)-3-(1H-indol-3-yl)propanamide
CID 51161582
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 39978358

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetate (CID 101206740) is ethyl 2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetate is CCOC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O.
What is the InChIKey of ethyl 2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetate?
The InChIKey is FOVUQOUHVJXHRY-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-3-24-16(22)10-19-17(23)15(20-11(2)21)8-12-9-18-14-7-5-4-6-13(12)14/h4-7,9,15,18H,3,8,10H2,1-2H3,(H,19,23)(H,20,21)/t15-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetate?
ethyl 2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetate has a molecular weight of 331.37 g/mol, XLogP of 0.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetate is sourced from PubChem (CID 101206740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).