(2S)-7,7-difluoro-2-(pent-4-enoylamino)heptanoic acid

C12H19F2NO3 — CID 142490793

IUPAC(2S)-7,7-difluoro-2-(pent-4-enoylamino)heptanoic acid
SMILESC=CCCC(=O)N[C@@H](CCCCC(F)F)C(=O)O
InChIInChI=1S/C12H19F2NO3/c1-2-3-8-11(16)15-9(12(17)18)6-4-5-7-10(13)14/h2,9-10H,1,3-8H2,(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyCEXFHDAMVHTSIN-VIFPVBQESA-N
MW263.28 g/mol
LogP2.35
Rot. Bonds10

About (2S)-7,7-difluoro-2-(pent-4-enoylamino)heptanoic acid

(2S)-7,7-difluoro-2-(pent-4-enoylamino)heptanoic acid (PubChem CID 142490793) has the molecular formula C12H19F2NO3 and a molecular weight of 263.28 g/mol. Its IUPAC name is (2S)-7,7-difluoro-2-(pent-4-enoylamino)heptanoic acid.

Molecular Properties

Compound Name(2S)-7,7-difluoro-2-(pent-4-enoylamino)heptanoic acid
PubChem CID142490793
Molecular FormulaC12H19F2NO3
Molecular Weight263.28 g/mol
Exact Mass263.13
IUPAC Name(2S)-7,7-difluoro-2-(pent-4-enoylamino)heptanoic acid
SMILESC=CCCC(=O)N[C@@H](CCCCC(F)F)C(=O)O
InChIInChI=1S/C12H19F2NO3/c1-2-3-8-11(16)15-9(12(17)18)6-4-5-7-10(13)14/h2,9-10H,1,3-8H2,(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyCEXFHDAMVHTSIN-VIFPVBQESA-N
XLogP2.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid
CID 135239984
2-Acetamidonon-8-enoic acid
CID 16655536
(2R)-2-[(1R)-2-methylidenecyclopentyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid
CID 134916888
(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
(2S)-2-[(1R)-2-methylidenecyclopentyl]-2-[(2,2,2-trifluoroacetyl)amino]acetic acid
CID 134989638
(S)-2-Acetamidonon-8-enoic acid
CID 52903641
d-Allylglycine, n-pentadecafluorooctanoyl-, heptyl ester
CID 91745594

Frequently Asked Questions

What is the IUPAC name of (2S)-7,7-difluoro-2-(pent-4-enoylamino)heptanoic acid?
The IUPAC name of (2S)-7,7-difluoro-2-(pent-4-enoylamino)heptanoic acid (CID 142490793) is (2S)-7,7-difluoro-2-(pent-4-enoylamino)heptanoic acid.
What is the SMILES notation for (2S)-7,7-difluoro-2-(pent-4-enoylamino)heptanoic acid?
The canonical SMILES for (2S)-7,7-difluoro-2-(pent-4-enoylamino)heptanoic acid is C=CCCC(=O)N[C@@H](CCCCC(F)F)C(=O)O.
What is the InChIKey of (2S)-7,7-difluoro-2-(pent-4-enoylamino)heptanoic acid?
The InChIKey is CEXFHDAMVHTSIN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19F2NO3/c1-2-3-8-11(16)15-9(12(17)18)6-4-5-7-10(13)14/h2,9-10H,1,3-8H2,(H,15,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-7,7-difluoro-2-(pent-4-enoylamino)heptanoic acid?
(2S)-7,7-difluoro-2-(pent-4-enoylamino)heptanoic acid has a molecular weight of 263.28 g/mol, XLogP of 2.35, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7,7-difluoro-2-(pent-4-enoylamino)heptanoic acid is sourced from PubChem (CID 142490793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).