ethyl (2S)-2-[[1-[[(2R)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-methoxyphenyl)propanoate

C25H36N2O6S — CID 15296803

IUPACethyl (2S)-2-[[1-[[(2R)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(NC(=O)[C@H](SC(C)=O)C(C)C)CCCC1
InChIInChI=1S/C25H36N2O6S/c1-6-33-23(30)20(15-18-9-11-19(32-5)12-10-18)26-24(31)25(13-7-8-14-25)27-22(29)21(16(2)3)34-17(4)28/h9-12,16,20-21H,6-8,13-15H2,1-5H3,(H,26,31)(H,27,29)/t20-,21+/m0/s1
InChIKeyKTTVZVHKLPCAFP-LEWJYISDSA-N
MW492.64 g/mol
LogP3.02
Rot. Bonds11

About ethyl (2S)-2-[[1-[[(2R)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-methoxyphenyl)propanoate

ethyl (2S)-2-[[1-[[(2R)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-methoxyphenyl)propanoate (PubChem CID 15296803) has the molecular formula C25H36N2O6S and a molecular weight of 492.64 g/mol. Its IUPAC name is ethyl (2S)-2-[[1-[[(2R)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[1-[[(2R)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-methoxyphenyl)propanoate
PubChem CID15296803
Molecular FormulaC25H36N2O6S
Molecular Weight492.64 g/mol
Exact Mass492.23
IUPAC Nameethyl (2S)-2-[[1-[[(2R)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-methoxyphenyl)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(NC(=O)[C@H](SC(C)=O)C(C)C)CCCC1
InChIInChI=1S/C25H36N2O6S/c1-6-33-23(30)20(15-18-9-11-19(32-5)12-10-18)26-24(31)25(13-7-8-14-25)27-22(29)21(16(2)3)34-17(4)28/h9-12,16,20-21H,6-8,13-15H2,1-5H3,(H,26,31)(H,27,29)/t20-,21+/m0/s1
InChIKeyKTTVZVHKLPCAFP-LEWJYISDSA-N
XLogP3.02
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.64
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 118719822
CID 118719823
CID 118719823
CID 118719825
CID 118719825
CID 118719826
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CID 9799316
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CID 10224083
CID 10224083
CID 10431654
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CID 10959862

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[1-[[(2R)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The IUPAC name of ethyl (2S)-2-[[1-[[(2R)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-methoxyphenyl)propanoate (CID 15296803) is ethyl (2S)-2-[[1-[[(2R)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl (2S)-2-[[1-[[(2R)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for ethyl (2S)-2-[[1-[[(2R)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-methoxyphenyl)propanoate is CCOC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(NC(=O)[C@H](SC(C)=O)C(C)C)CCCC1.
What is the InChIKey of ethyl (2S)-2-[[1-[[(2R)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-methoxyphenyl)propanoate?
The InChIKey is KTTVZVHKLPCAFP-LEWJYISDSA-N. The full InChI is InChI=1S/C25H36N2O6S/c1-6-33-23(30)20(15-18-9-11-19(32-5)12-10-18)26-24(31)25(13-7-8-14-25)27-22(29)21(16(2)3)34-17(4)28/h9-12,16,20-21H,6-8,13-15H2,1-5H3,(H,26,31)(H,27,29)/t20-,21+/m0/s1.
What are the key properties of ethyl (2S)-2-[[1-[[(2R)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-methoxyphenyl)propanoate?
ethyl (2S)-2-[[1-[[(2R)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-methoxyphenyl)propanoate has a molecular weight of 492.64 g/mol, XLogP of 3.02, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[1-[[(2R)-2-acetylsulfanyl-3-methylbutanoyl]amino]cyclopentanecarbonyl]amino]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 15296803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).