tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[(prop-2-enylamino)methyl]propanoyl]amino]butanoate

C16H27F3N2O3 — CID 42611836

IUPACtert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[(prop-2-enylamino)methyl]propanoyl]amino]butanoate
SMILESC=CCNCC(C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(F)(F)F
InChIInChI=1S/C16H27F3N2O3/c1-7-8-20-9-11(16(17,18)19)13(22)21-12(10(2)3)14(23)24-15(4,5)6/h7,10-12,20H,1,8-9H2,2-6H3,(H,21,22)/t11?,12-/m0/s1
InChIKeyCXIDSUYJZSFHCX-KIYNQFGBSA-N
MW352.40 g/mol
LogP2.42
Rot. Bonds8

About tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[(prop-2-enylamino)methyl]propanoyl]amino]butanoate

tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[(prop-2-enylamino)methyl]propanoyl]amino]butanoate (PubChem CID 42611836) has the molecular formula C16H27F3N2O3 and a molecular weight of 352.40 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[(prop-2-enylamino)methyl]propanoyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[(prop-2-enylamino)methyl]propanoyl]amino]butanoate
PubChem CID42611836
Molecular FormulaC16H27F3N2O3
Molecular Weight352.40 g/mol
Exact Mass352.20
IUPAC Nametert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[(prop-2-enylamino)methyl]propanoyl]amino]butanoate
SMILESC=CCNCC(C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(F)(F)F
InChIInChI=1S/C16H27F3N2O3/c1-7-8-20-9-11(16(17,18)19)13(22)21-12(10(2)3)14(23)24-15(4,5)6/h7,10-12,20H,1,8-9H2,2-6H3,(H,21,22)/t11?,12-/m0/s1
InChIKeyCXIDSUYJZSFHCX-KIYNQFGBSA-N
XLogP2.42
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[(prop-2-enylamino)methyl]propanoyl]amino]butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[(prop-2-enylamino)methyl]propanoyl]amino]butanoate (CID 42611836) is tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[(prop-2-enylamino)methyl]propanoyl]amino]butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[(prop-2-enylamino)methyl]propanoyl]amino]butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[(prop-2-enylamino)methyl]propanoyl]amino]butanoate is C=CCNCC(C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[(prop-2-enylamino)methyl]propanoyl]amino]butanoate?
The InChIKey is CXIDSUYJZSFHCX-KIYNQFGBSA-N. The full InChI is InChI=1S/C16H27F3N2O3/c1-7-8-20-9-11(16(17,18)19)13(22)21-12(10(2)3)14(23)24-15(4,5)6/h7,10-12,20H,1,8-9H2,2-6H3,(H,21,22)/t11?,12-/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[(prop-2-enylamino)methyl]propanoyl]amino]butanoate?
tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[(prop-2-enylamino)methyl]propanoyl]amino]butanoate has a molecular weight of 352.40 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[(prop-2-enylamino)methyl]propanoyl]amino]butanoate is sourced from PubChem (CID 42611836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).