ethyl 2-[[(2S)-1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate

C20H30N2O5 — CID 13389811

IUPACethyl 2-[[(2S)-1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)NC(C)(C)C(=O)OC
InChIInChI=1S/C20H30N2O5/c1-6-27-18(24)16(13-12-15-10-8-7-9-11-15)21-14(2)17(23)22-20(3,4)19(25)26-5/h7-11,14,16,21H,6,12-13H2,1-5H3,(H,22,23)/t14-,16?/m0/s1
InChIKeyRCCVBYQFGOAOID-LBAUFKAWSA-N
MW378.47 g/mol
LogP1.60
Rot. Bonds10

About ethyl 2-[[(2S)-1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate

ethyl 2-[[(2S)-1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate (PubChem CID 13389811) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is ethyl 2-[[(2S)-1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
PubChem CID13389811
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Nameethyl 2-[[(2S)-1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)NC(C)(C)C(=O)OC
InChIInChI=1S/C20H30N2O5/c1-6-27-18(24)16(13-12-15-10-8-7-9-11-15)21-14(2)17(23)22-20(3,4)19(25)26-5/h7-11,14,16,21H,6,12-13H2,1-5H3,(H,22,23)/t14-,16?/m0/s1
InChIKeyRCCVBYQFGOAOID-LBAUFKAWSA-N
XLogP1.60
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[(2S)-1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate with MolForge

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Related Compounds

ethyl 2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 57110707
ethyl (2R)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate
CID 13345970
methyl 2-[(2-amino-4-phenylbutanoyl)amino]-2-methylpropanoate
CID 114926078
ethyl 2-[[1-[[1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 117069150
ethyl (2S)-2-[[(2R)-1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate
CID 124527339
2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoic acid
CID 22042507
ethyl (2S)-2-[[(2S)-1-[[(1S)-1-cyclopropylethyl]amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate;2,2,2-trifluoroacetic acid
CID 166248921
ethyl (2S)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate
CID 69028409
ethyl 4-phenyl-2-(propylamino)butanoate
CID 62880935
2-[anilino-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]amino]acetic acid
CID 70401707
1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 171156710
(2S)-2-[[1-ethoxy-4-(4-ethoxycarbonylphenyl)-1-oxobutan-2-yl]amino]propanoic acid
CID 57189999

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?
The IUPAC name of ethyl 2-[[(2S)-1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate (CID 13389811) is ethyl 2-[[(2S)-1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate.
What is the SMILES notation for ethyl 2-[[(2S)-1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?
The canonical SMILES for ethyl 2-[[(2S)-1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate is CCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)NC(C)(C)C(=O)OC.
What is the InChIKey of ethyl 2-[[(2S)-1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?
The InChIKey is RCCVBYQFGOAOID-LBAUFKAWSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-6-27-18(24)16(13-12-15-10-8-7-9-11-15)21-14(2)17(23)22-20(3,4)19(25)26-5/h7-11,14,16,21H,6,12-13H2,1-5H3,(H,22,23)/t14-,16?/m0/s1.
What are the key properties of ethyl 2-[[(2S)-1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate?
ethyl 2-[[(2S)-1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate has a molecular weight of 378.47 g/mol, XLogP of 1.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-1-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]-1-oxopropan-2-yl]amino]-4-phenylbutanoate is sourced from PubChem (CID 13389811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).