methyl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate

C19H25N3O4 — CID 78794132

IUPACmethyl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)C(C)(C)C
InChIInChI=1S/C19H25N3O4/c1-19(2,3)18(25)21-11-16(23)22-15(17(24)26-4)9-12-10-20-14-8-6-5-7-13(12)14/h5-8,10,15,20H,9,11H2,1-4H3,(H,21,25)(H,22,23)
InChIKeyCEJOWXKQSYFFAM-UHFFFAOYSA-N
MW359.43 g/mol
LogP1.53
Rot. Bonds6

About methyl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate

methyl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 78794132) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is methyl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID78794132
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Namemethyl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)C(C)(C)C
InChIInChI=1S/C19H25N3O4/c1-19(2,3)18(25)21-11-16(23)22-15(17(24)26-4)9-12-10-20-14-8-6-5-7-13(12)14/h5-8,10,15,20H,9,11H2,1-4H3,(H,21,25)(H,22,23)
InChIKeyCEJOWXKQSYFFAM-UHFFFAOYSA-N
XLogP1.53
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate with MolForge

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Related Compounds

methyl 2-[(2-tert-butylsulfanylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 78779848
methyl 3-(1H-indol-3-yl)-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoate
CID 42897011
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl 2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 21027337
methyl (2R)-2-[[2-(cyclohexanecarbonylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 18105767
methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate
CID 92526570
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl (2S)-2-[(2-deuterioacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 163359044
methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040
methyl (2R)-3-(1H-indol-3-yl)-2-[(2-phenylsulfanylacetyl)amino]propanoate
CID 7613380

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate (CID 78794132) is methyl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate is COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)C(C)(C)C.
What is the InChIKey of methyl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is CEJOWXKQSYFFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-19(2,3)18(25)21-11-16(23)22-15(17(24)26-4)9-12-10-20-14-8-6-5-7-13(12)14/h5-8,10,15,20H,9,11H2,1-4H3,(H,21,25)(H,22,23).
What are the key properties of methyl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate?
methyl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 359.43 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 78794132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).