ethyl (2R)-3-[(2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]sulfanyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate

C23H44N2O6S — CID 88603070

IUPACethyl (2R)-3-[(2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]sulfanyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate
SMILESCCOC(=O)[C@H](CSC[C@H](NC(=O)OC(C)(C)C)[C@@H](C)CC)N[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H44N2O6S/c1-11-15(3)17(25-21(28)31-23(8,9)10)13-32-14-18(20(27)29-12-2)24-16(4)19(26)30-22(5,6)7/h15-18,24H,11-14H2,1-10H3,(H,25,28)/t15-,16-,17-,18-/m0/s1
InChIKeyZDQWOCPBEIISJQ-XSLAGTTESA-N
MW476.68 g/mol
LogP3.91
Rot. Bonds12

About ethyl (2R)-3-[(2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]sulfanyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate

ethyl (2R)-3-[(2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]sulfanyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate (PubChem CID 88603070) has the molecular formula C23H44N2O6S and a molecular weight of 476.68 g/mol. Its IUPAC name is ethyl (2R)-3-[(2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]sulfanyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2R)-3-[(2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]sulfanyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate
PubChem CID88603070
Molecular FormulaC23H44N2O6S
Molecular Weight476.68 g/mol
Exact Mass476.29
IUPAC Nameethyl (2R)-3-[(2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]sulfanyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate
SMILESCCOC(=O)[C@H](CSC[C@H](NC(=O)OC(C)(C)C)[C@@H](C)CC)N[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C23H44N2O6S/c1-11-15(3)17(25-21(28)31-23(8,9)10)13-32-14-18(20(27)29-12-2)24-16(4)19(26)30-22(5,6)7/h15-18,24H,11-14H2,1-10H3,(H,25,28)/t15-,16-,17-,18-/m0/s1
InChIKeyZDQWOCPBEIISJQ-XSLAGTTESA-N
XLogP3.91
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.68
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl (2R)-3-[(2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]sulfanyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate
CID 89022620
ethyl (2R)-3-(heptyldisulfanyl)-2-[[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate
CID 88602889
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 11831564
ethyl 5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170262393
1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 171364156
ethyl (2S)-4-[(3S)-4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 27282191
ethyl 3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135013366
ethyl (2R)-3-but-3-enylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102416479
ethyl 4-fluoro-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 170900777
ethyl (2S)-4,4,4-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 155904954
ethyl (2R)-6-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 11221424
propyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 141391129

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-[(2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]sulfanyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate?
The IUPAC name of ethyl (2R)-3-[(2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]sulfanyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate (CID 88603070) is ethyl (2R)-3-[(2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]sulfanyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate.
What is the SMILES notation for ethyl (2R)-3-[(2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]sulfanyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate?
The canonical SMILES for ethyl (2R)-3-[(2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]sulfanyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate is CCOC(=O)[C@H](CSC[C@H](NC(=O)OC(C)(C)C)[C@@H](C)CC)N[C@@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2R)-3-[(2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]sulfanyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate?
The InChIKey is ZDQWOCPBEIISJQ-XSLAGTTESA-N. The full InChI is InChI=1S/C23H44N2O6S/c1-11-15(3)17(25-21(28)31-23(8,9)10)13-32-14-18(20(27)29-12-2)24-16(4)19(26)30-22(5,6)7/h15-18,24H,11-14H2,1-10H3,(H,25,28)/t15-,16-,17-,18-/m0/s1.
What are the key properties of ethyl (2R)-3-[(2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]sulfanyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate?
ethyl (2R)-3-[(2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]sulfanyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate has a molecular weight of 476.68 g/mol, XLogP of 3.91, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-[(2R,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]sulfanyl-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]amino]propanoate is sourced from PubChem (CID 88603070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).