butyl (2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate

C14H23F3N2O6 — CID 90121113

IUPACbutyl (2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate
SMILESCCCCOC(=O)[C@H](COC)NC(=O)[C@H](COC)NC(=O)C(F)(F)F
InChIInChI=1S/C14H23F3N2O6/c1-4-5-6-25-12(21)10(8-24-3)18-11(20)9(7-23-2)19-13(22)14(15,16)17/h9-10H,4-8H2,1-3H3,(H,18,20)(H,19,22)/t9-,10-/m0/s1
InChIKeyPTNVQKFECXJJDH-UWVGGRQHSA-N
MW372.34 g/mol
LogP0.15
Rot. Bonds11

About butyl (2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate

butyl (2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate (PubChem CID 90121113) has the molecular formula C14H23F3N2O6 and a molecular weight of 372.34 g/mol. Its IUPAC name is butyl (2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namebutyl (2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate
PubChem CID90121113
Molecular FormulaC14H23F3N2O6
Molecular Weight372.34 g/mol
Exact Mass372.15
IUPAC Namebutyl (2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate
SMILESCCCCOC(=O)[C@H](COC)NC(=O)[C@H](COC)NC(=O)C(F)(F)F
InChIInChI=1S/C14H23F3N2O6/c1-4-5-6-25-12(21)10(8-24-3)18-11(20)9(7-23-2)19-13(22)14(15,16)17/h9-10H,4-8H2,1-3H3,(H,18,20)(H,19,22)/t9-,10-/m0/s1
InChIKeyPTNVQKFECXJJDH-UWVGGRQHSA-N
XLogP0.15
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 50.15
H-Bond Donors ≤ 52
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 butyl (2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate?
The IUPAC name of butyl (2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate (CID 90121113) is butyl (2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate.
What is the SMILES notation for butyl (2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate?
The canonical SMILES for butyl (2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate is CCCCOC(=O)[C@H](COC)NC(=O)[C@H](COC)NC(=O)C(F)(F)F.
What is the InChIKey of butyl (2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate?
The InChIKey is PTNVQKFECXJJDH-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H23F3N2O6/c1-4-5-6-25-12(21)10(8-24-3)18-11(20)9(7-23-2)19-13(22)14(15,16)17/h9-10H,4-8H2,1-3H3,(H,18,20)(H,19,22)/t9-,10-/m0/s1.
What are the key properties of butyl (2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate?
butyl (2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate has a molecular weight of 372.34 g/mol, XLogP of 0.15, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-3-methoxy-2-[[(2S)-3-methoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate is sourced from PubChem (CID 90121113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).