methyl (5R)-5-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-4-oxo-6-propanoylsulfanylhexanoate

C17H28N2O7S — CID 159107716

IUPACmethyl (5R)-5-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-4-oxo-6-propanoylsulfanylhexanoate
SMILESCCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSC(=O)CC)C(=O)CCC(=O)OC
InChIInChI=1S/C17H28N2O7S/c1-4-16(23)27-10-12(13(20)7-9-15(22)25-3)19-14(21)8-6-11(18)17(24)26-5-2/h11-12H,4-10,18H2,1-3H3,(H,19,21)/t11-,12-/m0/s1
InChIKeyYZAIAFVIZIBTEL-RYUDHWBXSA-N
MW404.49 g/mol
LogP0.33
Rot. Bonds13

About methyl (5R)-5-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-4-oxo-6-propanoylsulfanylhexanoate

methyl (5R)-5-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-4-oxo-6-propanoylsulfanylhexanoate (PubChem CID 159107716) has the molecular formula C17H28N2O7S and a molecular weight of 404.49 g/mol. Its IUPAC name is methyl (5R)-5-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-4-oxo-6-propanoylsulfanylhexanoate.

Molecular Properties

Compound Namemethyl (5R)-5-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-4-oxo-6-propanoylsulfanylhexanoate
PubChem CID159107716
Molecular FormulaC17H28N2O7S
Molecular Weight404.49 g/mol
Exact Mass404.16
IUPAC Namemethyl (5R)-5-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-4-oxo-6-propanoylsulfanylhexanoate
SMILESCCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSC(=O)CC)C(=O)CCC(=O)OC
InChIInChI=1S/C17H28N2O7S/c1-4-16(23)27-10-12(13(20)7-9-15(22)25-3)19-14(21)8-6-11(18)17(24)26-5-2/h11-12H,4-10,18H2,1-3H3,(H,19,21)/t11-,12-/m0/s1
InChIKeyYZAIAFVIZIBTEL-RYUDHWBXSA-N
XLogP0.33
TPSA141.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (5R)-5-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-4-oxo-6-propanoylsulfanylhexanoate 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 5-[(4-amino-5-methoxy-5-oxopentanoyl)amino]-4-oxo-6-(2-oxopentyldisulfanyl)hexanoate bromide
CID 160823625
ethyl 2-amino-5-[(1-ethoxy-3-hydroxy-1-oxopropan-2-yl)amino]-5-oxopentanoate
CID 72570963
[2-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-2-oxoethyl]-triphenylphosphanium bromide
CID 138521854
ethyl (2S)-2-amino-5-[[(2R)-3-[2-[bromo(triphenyl)-λ5-phosphanyl]acetyl]sulfanyl-1-[(2-methoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 169080489
[5-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-5-oxopentyl]-triphenylphosphanium bromide
CID 138521707
[3-[2-[(4-amino-5-ethoxy-5-oxopentanoyl)amino]-3-[(2-ethoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-3-oxopropyl]-triphenylphosphanium bromide
CID 138521923
[5-[[1-ethoxy-5-[(6-methoxy-1-nitrososulfanyl-3,6-dioxohexan-2-yl)amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium bromide
CID 160856720
methyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate bromide
CID 157166060
diethyl 2-[[4-amino-5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-5-oxopentanoyl]amino]pentanedioate
CID 86178402
ethyl (2S)-2-amino-5-[[(2R)-3-[4-[bromo(triphenyl)-λ5-phosphanyl]butanoylsulfanyl]-1-[(2-ethoxy-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoate
CID 169080454
ethyl (2R)-2-acetamido-3-propanoylsulfanylpropanoate
CID 57061371
ethyl (5R)-5-[[(4S)-4-amino-5-methoxy-5-oxopentanoyl]amino]-6-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxohexanoate
CID 160938065

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-5-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-4-oxo-6-propanoylsulfanylhexanoate?
The IUPAC name of methyl (5R)-5-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-4-oxo-6-propanoylsulfanylhexanoate (CID 159107716) is methyl (5R)-5-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-4-oxo-6-propanoylsulfanylhexanoate.
What is the SMILES notation for methyl (5R)-5-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-4-oxo-6-propanoylsulfanylhexanoate?
The canonical SMILES for methyl (5R)-5-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-4-oxo-6-propanoylsulfanylhexanoate is CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSC(=O)CC)C(=O)CCC(=O)OC.
What is the InChIKey of methyl (5R)-5-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-4-oxo-6-propanoylsulfanylhexanoate?
The InChIKey is YZAIAFVIZIBTEL-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H28N2O7S/c1-4-16(23)27-10-12(13(20)7-9-15(22)25-3)19-14(21)8-6-11(18)17(24)26-5-2/h11-12H,4-10,18H2,1-3H3,(H,19,21)/t11-,12-/m0/s1.
What are the key properties of methyl (5R)-5-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-4-oxo-6-propanoylsulfanylhexanoate?
methyl (5R)-5-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-4-oxo-6-propanoylsulfanylhexanoate has a molecular weight of 404.49 g/mol, XLogP of 0.33, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-5-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]-4-oxo-6-propanoylsulfanylhexanoate is sourced from PubChem (CID 159107716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).