ethyl (2S)-2-acetamido-3-(3H-inden-1-yl)propanoate

C16H19NO3 — CID 157471590

IUPACethyl (2S)-2-acetamido-3-(3H-inden-1-yl)propanoate
SMILESCCOC(=O)[C@H](CC1=CCc2ccccc21)NC(C)=O
InChIInChI=1S/C16H19NO3/c1-3-20-16(19)15(17-11(2)18)10-13-9-8-12-6-4-5-7-14(12)13/h4-7,9,15H,3,8,10H2,1-2H3,(H,17,18)/t15-/m0/s1
InChIKeyBZDFXNGBVSZFLA-HNNXBMFYSA-N
MW273.33 g/mol
LogP2.08
Rot. Bonds5

About ethyl (2S)-2-acetamido-3-(3H-inden-1-yl)propanoate

ethyl (2S)-2-acetamido-3-(3H-inden-1-yl)propanoate (PubChem CID 157471590) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethyl (2S)-2-acetamido-3-(3H-inden-1-yl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-acetamido-3-(3H-inden-1-yl)propanoate
PubChem CID157471590
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Nameethyl (2S)-2-acetamido-3-(3H-inden-1-yl)propanoate
SMILESCCOC(=O)[C@H](CC1=CCc2ccccc21)NC(C)=O
InChIInChI=1S/C16H19NO3/c1-3-20-16(19)15(17-11(2)18)10-13-9-8-12-6-4-5-7-14(12)13/h4-7,9,15H,3,8,10H2,1-2H3,(H,17,18)/t15-/m0/s1
InChIKeyBZDFXNGBVSZFLA-HNNXBMFYSA-N
XLogP2.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

adamantane;N-[1-(3H-inden-1-yl)-4-(4-methylphenyl)-3-oxobutan-2-yl]acetamide;sulfane
CID 160880961
methyl (2R)-2-amino-3-(3H-inden-1-yl)propanoate
CID 58249638
ethyl (2S)-2-acetamido-3-[4-(2-methoxyphenyl)phenyl]propanoate
CID 139910489
ethyl 2-acetamido-3-[4-[2-[4-(2-acetamido-3-ethoxy-3-oxopropyl)phenyl]ethyl]phenyl]propanoate
CID 101157552
methyl (2S)-2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(3H-inden-1-yl)propanoate
CID 160524535
propyl 2-acetamido-3-phenylpropanoate
CID 3917469
ethyl 2-acetamido-3-[4-(chloromethyl)phenyl]propanoate
CID 14701760
ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 2723594
acetic acid;3H-inden-1-ylmethanol
CID 71363289
2,2-difluoro-N-[(2R)-1-(3H-inden-1-yl)propan-2-yl]propanamide
CID 159817588
ethyl (2S)-2-acetamido-3-[3-[(2S)-2-acetamido-3-ethoxy-3-oxopropyl]-6,7-dimethyl-5,8-dioxonaphthalen-2-yl]propanoate
CID 102404893
butyl 3-(3H-inden-1-yl)propanoate
CID 22758162

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-acetamido-3-(3H-inden-1-yl)propanoate?
The IUPAC name of ethyl (2S)-2-acetamido-3-(3H-inden-1-yl)propanoate (CID 157471590) is ethyl (2S)-2-acetamido-3-(3H-inden-1-yl)propanoate.
What is the SMILES notation for ethyl (2S)-2-acetamido-3-(3H-inden-1-yl)propanoate?
The canonical SMILES for ethyl (2S)-2-acetamido-3-(3H-inden-1-yl)propanoate is CCOC(=O)[C@H](CC1=CCc2ccccc21)NC(C)=O.
What is the InChIKey of ethyl (2S)-2-acetamido-3-(3H-inden-1-yl)propanoate?
The InChIKey is BZDFXNGBVSZFLA-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-3-20-16(19)15(17-11(2)18)10-13-9-8-12-6-4-5-7-14(12)13/h4-7,9,15H,3,8,10H2,1-2H3,(H,17,18)/t15-/m0/s1.
What are the key properties of ethyl (2S)-2-acetamido-3-(3H-inden-1-yl)propanoate?
ethyl (2S)-2-acetamido-3-(3H-inden-1-yl)propanoate has a molecular weight of 273.33 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-acetamido-3-(3H-inden-1-yl)propanoate is sourced from PubChem (CID 157471590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).