(2S,3S)-3-cyclohexyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid

C14H20F3NO3 — CID 11023199

IUPAC(2S,3S)-3-cyclohexyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid
SMILESC=C[C@@](C)(C1CCCCC1)[C@H](NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C14H20F3NO3/c1-3-13(2,9-7-5-4-6-8-9)10(11(19)20)18-12(21)14(15,16)17/h3,9-10H,1,4-8H2,2H3,(H,18,21)(H,19,20)/t10-,13+/m1/s1
InChIKeyXTRZYAYPBBXXOR-MFKMUULPSA-N
MW307.31 g/mol
LogP2.89
Rot. Bonds5

About (2S,3S)-3-cyclohexyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid

(2S,3S)-3-cyclohexyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid (PubChem CID 11023199) has the molecular formula C14H20F3NO3 and a molecular weight of 307.31 g/mol. Its IUPAC name is (2S,3S)-3-cyclohexyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid.

Molecular Properties

Compound Name(2S,3S)-3-cyclohexyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid
PubChem CID11023199
Molecular FormulaC14H20F3NO3
Molecular Weight307.31 g/mol
Exact Mass307.14
IUPAC Name(2S,3S)-3-cyclohexyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid
SMILESC=C[C@@](C)(C1CCCCC1)[C@H](NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C14H20F3NO3/c1-3-13(2,9-7-5-4-6-8-9)10(11(19)20)18-12(21)14(15,16)17/h3,9-10H,1,4-8H2,2H3,(H,18,21)(H,19,20)/t10-,13+/m1/s1
InChIKeyXTRZYAYPBBXXOR-MFKMUULPSA-N
XLogP2.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(1R)-2-methylidenecyclohexyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid
CID 134916918
(2R)-2-[(1R)-2-methylidenecyclohexyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid
CID 134917006
(2S)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid
CID 134917026
(2R)-2-[(1R)-2-methylidenecycloheptyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid
CID 134917052
(2S)-2-[(1R)-2-methylidenecyclooctyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid
CID 134917175
(2R)-2-[(1R)-2-methylidenecyclooctyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid
CID 134917176
[(S)-carboxy(cyclohexyl)methyl]-oct-7-enylazanium;2,2,2-trifluoroacetate
CID 87386964
(2S)-2-cyclohexyl-2-(oct-7-enylamino)acetic acid;2,2,2-trifluoroacetic acid
CID 171923709
(2S,3S)-3-tert-butyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid
CID 10869710
(2S)-2-(1-ethenylcyclopentyl)-2-[(2,2,2-trifluoroacetyl)amino]acetic acid
CID 11780405
2-[(4,4-Difluorocyclohexanecarbonyl)amino]pent-4-enoic acid
CID 81930396
2-[[3-(Trifluoromethyl)cyclohexanecarbonyl]amino]pent-4-enoic acid
CID 81930938

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-cyclohexyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid?
The IUPAC name of (2S,3S)-3-cyclohexyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid (CID 11023199) is (2S,3S)-3-cyclohexyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid.
What is the SMILES notation for (2S,3S)-3-cyclohexyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid?
The canonical SMILES for (2S,3S)-3-cyclohexyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid is C=C[C@@](C)(C1CCCCC1)[C@H](NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S,3S)-3-cyclohexyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid?
The InChIKey is XTRZYAYPBBXXOR-MFKMUULPSA-N. The full InChI is InChI=1S/C14H20F3NO3/c1-3-13(2,9-7-5-4-6-8-9)10(11(19)20)18-12(21)14(15,16)17/h3,9-10H,1,4-8H2,2H3,(H,18,21)(H,19,20)/t10-,13+/m1/s1.
What are the key properties of (2S,3S)-3-cyclohexyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid?
(2S,3S)-3-cyclohexyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid has a molecular weight of 307.31 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-cyclohexyl-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid is sourced from PubChem (CID 11023199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).