prop-2-enyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate;hydrochloride

C17H28ClF3N4O5 — CID 11847088

IUPACprop-2-enyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate;hydrochloride
SMILESC=CCOC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](N)CCCCNC(=O)C(F)(F)F.Cl
InChIInChI=1S/C17H27F3N4O5.ClH/c1-4-9-29-15(27)11(3)24-13(25)10(2)23-14(26)12(21)7-5-6-8-22-16(28)17(18,19)20;/h4,10-12H,1,5-9,21H2,2-3H3,(H,22,28)(H,23,26)(H,24,25);1H/t10-,11-,12+;/m1./s1
InChIKeySWNOLVYOWLMAQM-HSASPSRMSA-N
MW460.88 g/mol
LogP0.32
Rot. Bonds12

About prop-2-enyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate;hydrochloride

prop-2-enyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate;hydrochloride (PubChem CID 11847088) has the molecular formula C17H28ClF3N4O5 and a molecular weight of 460.88 g/mol. Its IUPAC name is prop-2-enyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate;hydrochloride.

Molecular Properties

Compound Nameprop-2-enyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate;hydrochloride
PubChem CID11847088
Molecular FormulaC17H28ClF3N4O5
Molecular Weight460.88 g/mol
Exact Mass460.17
IUPAC Nameprop-2-enyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate;hydrochloride
SMILESC=CCOC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](N)CCCCNC(=O)C(F)(F)F.Cl
InChIInChI=1S/C17H27F3N4O5.ClH/c1-4-9-29-15(27)11(3)24-13(25)10(2)23-14(26)12(21)7-5-6-8-22-16(28)17(18,19)20;/h4,10-12H,1,5-9,21H2,2-3H3,(H,22,28)(H,23,26)(H,24,25);1H/t10-,11-,12+;/m1./s1
InChIKeySWNOLVYOWLMAQM-HSASPSRMSA-N
XLogP0.32
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.88
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate;hydrochloride?
The IUPAC name of prop-2-enyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate;hydrochloride (CID 11847088) is prop-2-enyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate;hydrochloride.
What is the SMILES notation for prop-2-enyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate;hydrochloride?
The canonical SMILES for prop-2-enyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate;hydrochloride is C=CCOC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](N)CCCCNC(=O)C(F)(F)F.Cl.
What is the InChIKey of prop-2-enyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate;hydrochloride?
The InChIKey is SWNOLVYOWLMAQM-HSASPSRMSA-N. The full InChI is InChI=1S/C17H27F3N4O5.ClH/c1-4-9-29-15(27)11(3)24-13(25)10(2)23-14(26)12(21)7-5-6-8-22-16(28)17(18,19)20;/h4,10-12H,1,5-9,21H2,2-3H3,(H,22,28)(H,23,26)(H,24,25);1H/t10-,11-,12+;/m1./s1.
What are the key properties of prop-2-enyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate;hydrochloride?
prop-2-enyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate;hydrochloride has a molecular weight of 460.88 g/mol, XLogP of 0.32, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-6-[(2,2,2-trifluoroacetyl)amino]hexanoyl]amino]propanoyl]amino]propanoate;hydrochloride is sourced from PubChem (CID 11847088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).