ethyl 2-[[(2S)-1-(4-methyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-1-oxopropan-2-yl]amino]propanoate

C21H32N2O5 — CID 15614986

IUPACethyl 2-[[(2S)-1-(4-methyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-1-oxopropan-2-yl]amino]propanoate
SMILESCCOC(=O)C(C)N[C@@H](C)C(=O)N(CC(=O)OC(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C21H32N2O5/c1-8-27-20(26)16(4)22-15(3)19(25)23(13-18(24)28-21(5,6)7)17-11-9-14(2)10-12-17/h9-12,15-16,22H,8,13H2,1-7H3/t15-,16?/m0/s1
InChIKeyDGKWYLICQJEYKQ-VYRBHSGPSA-N
MW392.50 g/mol
LogP2.60
Rot. Bonds8

About ethyl 2-[[(2S)-1-(4-methyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-1-oxopropan-2-yl]amino]propanoate

ethyl 2-[[(2S)-1-(4-methyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-1-oxopropan-2-yl]amino]propanoate (PubChem CID 15614986) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is ethyl 2-[[(2S)-1-(4-methyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-1-oxopropan-2-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-1-(4-methyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-1-oxopropan-2-yl]amino]propanoate
PubChem CID15614986
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Nameethyl 2-[[(2S)-1-(4-methyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-1-oxopropan-2-yl]amino]propanoate
SMILESCCOC(=O)C(C)N[C@@H](C)C(=O)N(CC(=O)OC(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C21H32N2O5/c1-8-27-20(26)16(4)22-15(3)19(25)23(13-18(24)28-21(5,6)7)17-11-9-14(2)10-12-17/h9-12,15-16,22H,8,13H2,1-7H3/t15-,16?/m0/s1
InChIKeyDGKWYLICQJEYKQ-VYRBHSGPSA-N
XLogP2.60
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[(2S)-1-(4-methyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-1-oxopropan-2-yl]amino]propanoate with MolForge

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Related Compounds

ethyl 2-(N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]anilino)acetate
CID 70516358
ethyl (2S)-2-[[(2S)-1-oxo-1-[(2-oxo-2-phenylmethoxyethyl)-pyrimidin-2-ylamino]propan-2-yl]amino]propanoate
CID 18595908
2-[4-methyl-N-[2-(methylamino)propanoyl]anilino]acetic acid
CID 62638790
ethyl 2-[1-(4-methylphenyl)propylamino]propanoate
CID 54960073
ethyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate
CID 61498958
methyl 2-[4-[(3-acetylsulfanyl-2-methylpropanoyl)-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]acetate
CID 57243231
2-(N-[(2S)-2-amino-3-methylpentanoyl]-4-methylanilino)acetic acid
CID 15615026
tert-butyl (2R,3R)-4-[N-(2-chloroethyl)-4-methylanilino]-2,3-dihydroxy-4-oxobutanoate
CID 67222971
ethyl (2S)-2-(propan-2-ylamino)propanoate
CID 45086712
2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylanilino)acetic acid
CID 61160496
ethyl (2S)-2-[[(2S)-1-[3-ethoxypropyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 70523347
(2R)-2-amino-N-ethyl-N-(4-methylphenyl)propanamide
CID 78979225

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-1-(4-methyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-1-oxopropan-2-yl]amino]propanoate?
The IUPAC name of ethyl 2-[[(2S)-1-(4-methyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-1-oxopropan-2-yl]amino]propanoate (CID 15614986) is ethyl 2-[[(2S)-1-(4-methyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-1-oxopropan-2-yl]amino]propanoate.
What is the SMILES notation for ethyl 2-[[(2S)-1-(4-methyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-1-oxopropan-2-yl]amino]propanoate?
The canonical SMILES for ethyl 2-[[(2S)-1-(4-methyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-1-oxopropan-2-yl]amino]propanoate is CCOC(=O)C(C)N[C@@H](C)C(=O)N(CC(=O)OC(C)(C)C)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[[(2S)-1-(4-methyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-1-oxopropan-2-yl]amino]propanoate?
The InChIKey is DGKWYLICQJEYKQ-VYRBHSGPSA-N. The full InChI is InChI=1S/C21H32N2O5/c1-8-27-20(26)16(4)22-15(3)19(25)23(13-18(24)28-21(5,6)7)17-11-9-14(2)10-12-17/h9-12,15-16,22H,8,13H2,1-7H3/t15-,16?/m0/s1.
What are the key properties of ethyl 2-[[(2S)-1-(4-methyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-1-oxopropan-2-yl]amino]propanoate?
ethyl 2-[[(2S)-1-(4-methyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-1-oxopropan-2-yl]amino]propanoate has a molecular weight of 392.50 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-1-(4-methyl-N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)-1-oxopropan-2-yl]amino]propanoate is sourced from PubChem (CID 15614986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).