(4R)-2-[[(2S)-2-amino-3-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]-4-methylcyclohexene-1-carboxylic acid

C18H20FN5O4 — CID 53238781

IUPAC(4R)-2-[[(2S)-2-amino-3-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]-4-methylcyclohexene-1-carboxylic acid
SMILESC[C@@H]1CCC(C(=O)O)=C(NC(=O)[C@@H](N)Cc2nc(-c3ccc(F)cn3)no2)C1
InChIInChI=1S/C18H20FN5O4/c1-9-2-4-11(18(26)27)14(6-9)22-17(25)12(20)7-15-23-16(24-28-15)13-5-3-10(19)8-21-13/h3,5,8-9,12H,2,4,6-7,20H2,1H3,(H,22,25)(H,26,27)/t9-,12+/m1/s1
InChIKeyCDYGJIFOATYSNF-SKDRFNHKSA-N
MW389.39 g/mol
LogP1.42
Rot. Bonds6

About (4R)-2-[[(2S)-2-amino-3-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]-4-methylcyclohexene-1-carboxylic acid

(4R)-2-[[(2S)-2-amino-3-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]-4-methylcyclohexene-1-carboxylic acid (PubChem CID 53238781) has the molecular formula C18H20FN5O4 and a molecular weight of 389.39 g/mol. Its IUPAC name is (4R)-2-[[(2S)-2-amino-3-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]-4-methylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(4R)-2-[[(2S)-2-amino-3-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]-4-methylcyclohexene-1-carboxylic acid
PubChem CID53238781
Molecular FormulaC18H20FN5O4
Molecular Weight389.39 g/mol
Exact Mass389.15
IUPAC Name(4R)-2-[[(2S)-2-amino-3-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]-4-methylcyclohexene-1-carboxylic acid
SMILESC[C@@H]1CCC(C(=O)O)=C(NC(=O)[C@@H](N)Cc2nc(-c3ccc(F)cn3)no2)C1
InChIInChI=1S/C18H20FN5O4/c1-9-2-4-11(18(26)27)14(6-9)22-17(25)12(20)7-15-23-16(24-28-15)13-5-3-10(19)8-21-13/h3,5,8-9,12H,2,4,6-7,20H2,1H3,(H,22,25)(H,26,27)/t9-,12+/m1/s1
InChIKeyCDYGJIFOATYSNF-SKDRFNHKSA-N
XLogP1.42
TPSA144.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4R)-2-[[(2S)-2-amino-3-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]-4-methylcyclohexene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-[[(2S)-2-amino-3-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]-4-methylcyclohexene-1-carboxylic acid?
The IUPAC name of (4R)-2-[[(2S)-2-amino-3-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]-4-methylcyclohexene-1-carboxylic acid (CID 53238781) is (4R)-2-[[(2S)-2-amino-3-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]-4-methylcyclohexene-1-carboxylic acid.
What is the SMILES notation for (4R)-2-[[(2S)-2-amino-3-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]-4-methylcyclohexene-1-carboxylic acid?
The canonical SMILES for (4R)-2-[[(2S)-2-amino-3-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]-4-methylcyclohexene-1-carboxylic acid is C[C@@H]1CCC(C(=O)O)=C(NC(=O)[C@@H](N)Cc2nc(-c3ccc(F)cn3)no2)C1.
What is the InChIKey of (4R)-2-[[(2S)-2-amino-3-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]-4-methylcyclohexene-1-carboxylic acid?
The InChIKey is CDYGJIFOATYSNF-SKDRFNHKSA-N. The full InChI is InChI=1S/C18H20FN5O4/c1-9-2-4-11(18(26)27)14(6-9)22-17(25)12(20)7-15-23-16(24-28-15)13-5-3-10(19)8-21-13/h3,5,8-9,12H,2,4,6-7,20H2,1H3,(H,22,25)(H,26,27)/t9-,12+/m1/s1.
What are the key properties of (4R)-2-[[(2S)-2-amino-3-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]-4-methylcyclohexene-1-carboxylic acid?
(4R)-2-[[(2S)-2-amino-3-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]-4-methylcyclohexene-1-carboxylic acid has a molecular weight of 389.39 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[[(2S)-2-amino-3-[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]propanoyl]amino]-4-methylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 53238781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).