[2-[[2-acetamido-3-(2-acetyloxyethylsulfanyl)propanoyl]amino]-3-methoxy-3-oxopropyl] 2,5-diamino-3,3,5-trimethylhexanoate

C22H40N4O8S — CID 123177141

IUPAC[2-[[2-acetamido-3-(2-acetyloxyethylsulfanyl)propanoyl]amino]-3-methoxy-3-oxopropyl] 2,5-diamino-3,3,5-trimethylhexanoate
SMILESCOC(=O)C(COC(=O)C(N)C(C)(C)CC(C)(C)N)NC(=O)C(CSCCOC(C)=O)NC(C)=O
InChIInChI=1S/C22H40N4O8S/c1-13(27)25-16(11-35-9-8-33-14(2)28)18(29)26-15(19(30)32-7)10-34-20(31)17(23)21(3,4)12-22(5,6)24/h15-17H,8-12,23-24H2,1-7H3,(H,25,27)(H,26,29)
InChIKeyPTMIVAICFDINFK-UHFFFAOYSA-N
MW520.65 g/mol
LogP-0.53
Rot. Bonds15

About [2-[[2-acetamido-3-(2-acetyloxyethylsulfanyl)propanoyl]amino]-3-methoxy-3-oxopropyl] 2,5-diamino-3,3,5-trimethylhexanoate

[2-[[2-acetamido-3-(2-acetyloxyethylsulfanyl)propanoyl]amino]-3-methoxy-3-oxopropyl] 2,5-diamino-3,3,5-trimethylhexanoate (PubChem CID 123177141) has the molecular formula C22H40N4O8S and a molecular weight of 520.65 g/mol. Its IUPAC name is [2-[[2-acetamido-3-(2-acetyloxyethylsulfanyl)propanoyl]amino]-3-methoxy-3-oxopropyl] 2,5-diamino-3,3,5-trimethylhexanoate.

Molecular Properties

Compound Name[2-[[2-acetamido-3-(2-acetyloxyethylsulfanyl)propanoyl]amino]-3-methoxy-3-oxopropyl] 2,5-diamino-3,3,5-trimethylhexanoate
PubChem CID123177141
Molecular FormulaC22H40N4O8S
Molecular Weight520.65 g/mol
Exact Mass520.26
IUPAC Name[2-[[2-acetamido-3-(2-acetyloxyethylsulfanyl)propanoyl]amino]-3-methoxy-3-oxopropyl] 2,5-diamino-3,3,5-trimethylhexanoate
SMILESCOC(=O)C(COC(=O)C(N)C(C)(C)CC(C)(C)N)NC(=O)C(CSCCOC(C)=O)NC(C)=O
InChIInChI=1S/C22H40N4O8S/c1-13(27)25-16(11-35-9-8-33-14(2)28)18(29)26-15(19(30)32-7)10-34-20(31)17(23)21(3,4)12-22(5,6)24/h15-17H,8-12,23-24H2,1-7H3,(H,25,27)(H,26,29)
InChIKeyPTMIVAICFDINFK-UHFFFAOYSA-N
XLogP-0.53
TPSA189.14 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.65
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-acetamido-3-(2-acetyloxyethylsulfanyl)propanoyl]amino]-3-methoxy-3-oxopropyl] 2,5-diamino-3,3,5-trimethylhexanoate?
The IUPAC name of [2-[[2-acetamido-3-(2-acetyloxyethylsulfanyl)propanoyl]amino]-3-methoxy-3-oxopropyl] 2,5-diamino-3,3,5-trimethylhexanoate (CID 123177141) is [2-[[2-acetamido-3-(2-acetyloxyethylsulfanyl)propanoyl]amino]-3-methoxy-3-oxopropyl] 2,5-diamino-3,3,5-trimethylhexanoate.
What is the SMILES notation for [2-[[2-acetamido-3-(2-acetyloxyethylsulfanyl)propanoyl]amino]-3-methoxy-3-oxopropyl] 2,5-diamino-3,3,5-trimethylhexanoate?
The canonical SMILES for [2-[[2-acetamido-3-(2-acetyloxyethylsulfanyl)propanoyl]amino]-3-methoxy-3-oxopropyl] 2,5-diamino-3,3,5-trimethylhexanoate is COC(=O)C(COC(=O)C(N)C(C)(C)CC(C)(C)N)NC(=O)C(CSCCOC(C)=O)NC(C)=O.
What is the InChIKey of [2-[[2-acetamido-3-(2-acetyloxyethylsulfanyl)propanoyl]amino]-3-methoxy-3-oxopropyl] 2,5-diamino-3,3,5-trimethylhexanoate?
The InChIKey is PTMIVAICFDINFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N4O8S/c1-13(27)25-16(11-35-9-8-33-14(2)28)18(29)26-15(19(30)32-7)10-34-20(31)17(23)21(3,4)12-22(5,6)24/h15-17H,8-12,23-24H2,1-7H3,(H,25,27)(H,26,29).
What are the key properties of [2-[[2-acetamido-3-(2-acetyloxyethylsulfanyl)propanoyl]amino]-3-methoxy-3-oxopropyl] 2,5-diamino-3,3,5-trimethylhexanoate?
[2-[[2-acetamido-3-(2-acetyloxyethylsulfanyl)propanoyl]amino]-3-methoxy-3-oxopropyl] 2,5-diamino-3,3,5-trimethylhexanoate has a molecular weight of 520.65 g/mol, XLogP of -0.53, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-acetamido-3-(2-acetyloxyethylsulfanyl)propanoyl]amino]-3-methoxy-3-oxopropyl] 2,5-diamino-3,3,5-trimethylhexanoate is sourced from PubChem (CID 123177141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).