methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(2,2-dimethylpropanoylamino)hexanoyl]amino]propanoate

C20H36N4O6 — CID 46919223

IUPACmethyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(2,2-dimethylpropanoylamino)hexanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)C(C)(C)C)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C20H36N4O6/c1-12(22-14(3)25)16(26)24-15(17(27)23-13(2)18(28)30-7)10-8-9-11-21-19(29)20(4,5)6/h12-13,15H,8-11H2,1-7H3,(H,21,29)(H,22,25)(H,23,27)(H,24,26)/t12-,13-,15-/m0/s1
InChIKeyBWVFADPGAHLHBC-YDHLFZDLSA-N
MW428.53 g/mol
LogP0.01
Rot. Bonds11

About methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(2,2-dimethylpropanoylamino)hexanoyl]amino]propanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(2,2-dimethylpropanoylamino)hexanoyl]amino]propanoate (PubChem CID 46919223) has the molecular formula C20H36N4O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(2,2-dimethylpropanoylamino)hexanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(2,2-dimethylpropanoylamino)hexanoyl]amino]propanoate
PubChem CID46919223
Molecular FormulaC20H36N4O6
Molecular Weight428.53 g/mol
Exact Mass428.26
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(2,2-dimethylpropanoylamino)hexanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)C(C)(C)C)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C20H36N4O6/c1-12(22-14(3)25)16(26)24-15(17(27)23-13(2)18(28)30-7)10-8-9-11-21-19(29)20(4,5)6/h12-13,15H,8-11H2,1-7H3,(H,21,29)(H,22,25)(H,23,27)(H,24,26)/t12-,13-,15-/m0/s1
InChIKeyBWVFADPGAHLHBC-YDHLFZDLSA-N
XLogP0.01
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(2,2-dimethylpropanoylamino)hexanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(2,2-dimethylpropanoylamino)hexanoyl]amino]propanoate (CID 46919223) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(2,2-dimethylpropanoylamino)hexanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(2,2-dimethylpropanoylamino)hexanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(2,2-dimethylpropanoylamino)hexanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)C(C)(C)C)NC(=O)[C@H](C)NC(C)=O.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(2,2-dimethylpropanoylamino)hexanoyl]amino]propanoate?
The InChIKey is BWVFADPGAHLHBC-YDHLFZDLSA-N. The full InChI is InChI=1S/C20H36N4O6/c1-12(22-14(3)25)16(26)24-15(17(27)23-13(2)18(28)30-7)10-8-9-11-21-19(29)20(4,5)6/h12-13,15H,8-11H2,1-7H3,(H,21,29)(H,22,25)(H,23,27)(H,24,26)/t12-,13-,15-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(2,2-dimethylpropanoylamino)hexanoyl]amino]propanoate?
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(2,2-dimethylpropanoylamino)hexanoyl]amino]propanoate has a molecular weight of 428.53 g/mol, XLogP of 0.01, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(2,2-dimethylpropanoylamino)hexanoyl]amino]propanoate is sourced from PubChem (CID 46919223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).