ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methyl-4H-quinolin-3-yl)propanoate

C20H28N2O4 — CID 15021161

IUPACethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methyl-4H-quinolin-3-yl)propanoate
SMILESCCOC(=O)[C@H](CC1=CN(C)c2ccccc2C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H28N2O4/c1-6-25-18(23)16(21-19(24)26-20(2,3)4)12-14-11-15-9-7-8-10-17(15)22(5)13-14/h7-10,13,16H,6,11-12H2,1-5H3,(H,21,24)/t16-/m0/s1
InChIKeyLESKDQAXMKYKIP-INIZCTEOSA-N
MW360.45 g/mol
LogP3.41
Rot. Bonds5

About ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methyl-4H-quinolin-3-yl)propanoate

ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methyl-4H-quinolin-3-yl)propanoate (PubChem CID 15021161) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methyl-4H-quinolin-3-yl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methyl-4H-quinolin-3-yl)propanoate
PubChem CID15021161
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Nameethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methyl-4H-quinolin-3-yl)propanoate
SMILESCCOC(=O)[C@H](CC1=CN(C)c2ccccc2C1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H28N2O4/c1-6-25-18(23)16(21-19(24)26-20(2,3)4)12-14-11-15-9-7-8-10-17(15)22(5)13-14/h7-10,13,16H,6,11-12H2,1-5H3,(H,21,24)/t16-/m0/s1
InChIKeyLESKDQAXMKYKIP-INIZCTEOSA-N
XLogP3.41
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methyl-4H-quinolin-3-yl)propanoate with MolForge

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Related Compounds

ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methyl-2H-quinolin-3-yl)propanoate
CID 19042058
ethyl (2R)-5-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10545741
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 10472126
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
ethyl (2S)-3-(4-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 89458542
diethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanedioate
CID 175449754
ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69400252
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 76818520
ethyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175198201
ethyl (2S)-3-(5-aminothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67582368
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305
butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 71223995

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methyl-4H-quinolin-3-yl)propanoate?
The IUPAC name of ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methyl-4H-quinolin-3-yl)propanoate (CID 15021161) is ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methyl-4H-quinolin-3-yl)propanoate.
What is the SMILES notation for ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methyl-4H-quinolin-3-yl)propanoate?
The canonical SMILES for ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methyl-4H-quinolin-3-yl)propanoate is CCOC(=O)[C@H](CC1=CN(C)c2ccccc2C1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methyl-4H-quinolin-3-yl)propanoate?
The InChIKey is LESKDQAXMKYKIP-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-6-25-18(23)16(21-19(24)26-20(2,3)4)12-14-11-15-9-7-8-10-17(15)22(5)13-14/h7-10,13,16H,6,11-12H2,1-5H3,(H,21,24)/t16-/m0/s1.
What are the key properties of ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methyl-4H-quinolin-3-yl)propanoate?
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methyl-4H-quinolin-3-yl)propanoate has a molecular weight of 360.45 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methyl-4H-quinolin-3-yl)propanoate is sourced from PubChem (CID 15021161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).