methyl (2S)-2-[(2-acetamidoacetyl)amino]-3-(2-phenyl-1H-indol-3-yl)propanoate

C22H23N3O4 — CID 102236809

IUPACmethyl (2S)-2-[(2-acetamidoacetyl)amino]-3-(2-phenyl-1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c(-c2ccccc2)[nH]c2ccccc12)NC(=O)CNC(C)=O
InChIInChI=1S/C22H23N3O4/c1-14(26)23-13-20(27)24-19(22(28)29-2)12-17-16-10-6-7-11-18(16)25-21(17)15-8-4-3-5-9-15/h3-11,19,25H,12-13H2,1-2H3,(H,23,26)(H,24,27)/t19-/m0/s1
InChIKeyHILKZUNELWDEBZ-IBGZPJMESA-N
MW393.44 g/mol
LogP2.17
Rot. Bonds7

About methyl (2S)-2-[(2-acetamidoacetyl)amino]-3-(2-phenyl-1H-indol-3-yl)propanoate

methyl (2S)-2-[(2-acetamidoacetyl)amino]-3-(2-phenyl-1H-indol-3-yl)propanoate (PubChem CID 102236809) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl (2S)-2-[(2-acetamidoacetyl)amino]-3-(2-phenyl-1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-acetamidoacetyl)amino]-3-(2-phenyl-1H-indol-3-yl)propanoate
PubChem CID102236809
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Namemethyl (2S)-2-[(2-acetamidoacetyl)amino]-3-(2-phenyl-1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c(-c2ccccc2)[nH]c2ccccc12)NC(=O)CNC(C)=O
InChIInChI=1S/C22H23N3O4/c1-14(26)23-13-20(27)24-19(22(28)29-2)12-17-16-10-6-7-11-18(16)25-21(17)15-8-4-3-5-9-15/h3-11,19,25H,12-13H2,1-2H3,(H,23,26)(H,24,27)/t19-/m0/s1
InChIKeyHILKZUNELWDEBZ-IBGZPJMESA-N
XLogP2.17
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-acetamido-3-(2-phenyl-1H-indol-3-yl)propanoate
CID 102519475
methyl (2S)-2-acetamido-3-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]propanoate
CID 102236806
ethyl 2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-(2-phenyl-1H-indol-3-yl)propanoyl]amino]acetate
CID 122376673
methyl (2S)-2-acetamido-3-[2-[3-[(2R)-2-acetamido-2-(butylcarbamoylamino)ethyl]-1H-indol-2-yl]-1H-indol-3-yl]propanoate
CID 10745703
1-(2-phenyl-1H-indol-3-yl)propan-2-one
CID 83780172
2-amino-3-[2-(4-methylphenyl)-1H-indol-3-yl]propanoic acid
CID 102436901
ethyl 2-[[(2S)-2-[[2-[2-(4-tert-butylphenyl)-1H-indol-3-yl]acetyl]amino]-3-phenylpropanoyl]amino]acetate
CID 122393517
methyl (2S)-3-[2-[(4-methoxyphenyl)methyl]-1H-indol-3-yl]-2-(propanoylamino)propanoate
CID 170557356
methyl 2-[3-(6-nitro-2-phenyl-1H-indol-3-yl)propanoylamino]-3-phenylpropanoate
CID 10983568
methyl (2S)-3-(2-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 71092164
methyl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 78794132
methyl (2R)-2-(2-phenyl-1H-indol-3-yl)propanoate
CID 146165176

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-acetamidoacetyl)amino]-3-(2-phenyl-1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-[(2-acetamidoacetyl)amino]-3-(2-phenyl-1H-indol-3-yl)propanoate (CID 102236809) is methyl (2S)-2-[(2-acetamidoacetyl)amino]-3-(2-phenyl-1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-acetamidoacetyl)amino]-3-(2-phenyl-1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[(2-acetamidoacetyl)amino]-3-(2-phenyl-1H-indol-3-yl)propanoate is COC(=O)[C@H](Cc1c(-c2ccccc2)[nH]c2ccccc12)NC(=O)CNC(C)=O.
What is the InChIKey of methyl (2S)-2-[(2-acetamidoacetyl)amino]-3-(2-phenyl-1H-indol-3-yl)propanoate?
The InChIKey is HILKZUNELWDEBZ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23N3O4/c1-14(26)23-13-20(27)24-19(22(28)29-2)12-17-16-10-6-7-11-18(16)25-21(17)15-8-4-3-5-9-15/h3-11,19,25H,12-13H2,1-2H3,(H,23,26)(H,24,27)/t19-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-acetamidoacetyl)amino]-3-(2-phenyl-1H-indol-3-yl)propanoate?
methyl (2S)-2-[(2-acetamidoacetyl)amino]-3-(2-phenyl-1H-indol-3-yl)propanoate has a molecular weight of 393.44 g/mol, XLogP of 2.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-acetamidoacetyl)amino]-3-(2-phenyl-1H-indol-3-yl)propanoate is sourced from PubChem (CID 102236809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).